Home Page Flashcards a-Isothiocyanatotoluene C8H7NS structure - Flashcards

a-Isothiocyanatotoluene C8H7NS structure – Flashcards

Flashcard maker : Deacon Kirby

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Optical Rotation:
Experimental LogP:
Experimental Flash Point:
Experimental Gravity:
Experimental Refraction Index:
Experimental Solubility:
Appearance:
Safety:
Target Organs:
Chemical Class:
Drug Status:
Compound Source:
Bio Activity:
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₈H₇NS
Average mass	149.213 Da
Density	1.0±0.1 g/cm³
Boiling Point	243.8±9.0 °C at 760 mmHg
Flash Point	100.4±26.5 °C
Molar Refractivity	47.2±0.5 cm³
Polarizability	18.7±0.5 10^-24cm³
Surface Tension	35.7±7.0 dyne/cm
Molar Volume	146.0±7.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon
Predicted – Mcule

Experimental Physico-chemical Properties

Experimental Melting Point:

41 °C LKT Labs
[B1653]

271 °C Biosynth J-650076

41 °C LabNetwork LN00010127

41 °C FooDB FDB012199

Experimental Boiling Point:

242-243 °C Alfa Aesar

243 °C Food and Agriculture Organization of the United Nations Benzyl isothiocyanate

242 °C LKT Labs
[B1653]

242-243 °C Matrix Scientific

242-243 °C Alfa Aesar A15008

242-243 °C Matrix Scientific 005639

120-122 °C / 15 mmHg (264.3892-267.0565 °C / 760 mmHg)
SynQuest 69536, 7768-1-X2

242-243 °C Oakwood 002504

352.2 °C Biosynth J-650076

242-243 °C LabNetwork LN00010127

12 °C / 125 mmHg (62.3722 °C / 760 mmHg)
FooDB FDB012199

Experimental Optical Rotation:

1.6018 Matrix Scientific 005639
Experimental LogP:

3.015 Vitas-M STK399787
Experimental Flash Point:

110 °C Alfa Aesar

110 °C Alfa Aesar

110 °F (43.3333 °C)
Alfa Aesar A15008

112 °C Oakwood 002504

112 °C LabNetwork LN00010127
Experimental Gravity:

1.125 g/mL Alfa Aesar A15008

1.125 g/mL Matrix Scientific 005639

1.125 g/mL Oakwood 002504

1.125 g/mL Fluorochem

166.8 g/mL Biosynth J-650076

1.125 g/l Fluorochem 002504
Experimental Refraction Index:

1.6018 Alfa Aesar A15008

1.6-1.606 Food and Agriculture Organization of the United Nations Benzyl isothiocyanate

1.6018 Matrix Scientific 005639
Experimental Solubility:

Soluble in DMSO, ethanol, or chloroform. LKT Labs
[B1653]

Miscellaneous

Appearance:

Pale yellowish liquid; Strong penetrating aroma Food and Agriculture Organization of the United Nations Benzyl isothiocyanate

Safety:

20/21/22-34-40-42/43 Alfa Aesar A15008

20/21/22-36/37/38-42/43 LKT Labs
[B1653]

23-26-36/37/39-45 Alfa Aesar A15008

8 Alfa Aesar A15008

Corrosive/Harmful/Store under Nitrogen SynQuest 69536, 7768-1-X2

Danger Alfa Aesar A15008

DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar A15008

DANGER: CORROSIVE, POISON, irritates skin and eyes Alfa Aesar A15008

H302 H312 H332 H315 H319 H335 H334 H317 LKT Labs
[B1653]

H334-H351-H314-H302-H312-H332-H317 Alfa Aesar A15008

MOISTURE SENSITIVE, LACHRYMATOR, TOXIC Matrix Scientific 005639

P260-P285-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A15008

Xn, Xi LKT Labs
[B1653]

Target Organs:

Others TargetMol T1082
Chemical Class:

aromatic Microsource
[01503006]
Drug Status:

INN Microsource
[01503006]
Compound Source:

Tropaeolum majus, Lepidium sativum and other Cruciferae Microsource
[01503006]
Bio Activity:

Others TargetMol T1082

Gas Chromatography

Retention Index (Normal Alkane):

1335 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 70 C; End T: 220 C; CAS no: 622786; Active phase: HP-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Nyegue, M.; Ndoye, F.; Zollo, P.-H.A.; Etoa, F.-X.; Agnaniet, H.; Menut, C., Chemical and biological evaluation of essential oil of Pentadiplandra brazzeana (Nail.) roots from Cameroon, Adv. Phytoterapy Res., , 2009, 91-107.) NIST Spectra nist ri

1318 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; CAS no: 622786; Active phase: HP-1; Carrier gas: Helium; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Breme, K.; Langle, S.; Fernandez, X.; Meierhenrich, U.J.; Brevard, H.; Joulain, D., Character impact odorants from Brassicaceae by aroma extracts dilution analysis (AEDA): Brassica cretica and Brassica insularis, Flavour Fragr. J., 24, 2008, 88-93.) NIST Spectra nist ri

1334 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 40 min; CAS no: 622786; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Valette, L.; Fernandez, X.; Poulain, S.; Lizzani-Cuvelier, L.; Loiseau, A.-M., Chemical composition of the volatile extracts from Brassica oleracea L. var. botrytis ‘Romanesco’ cauliflower seeds, Flavour Fragr. J., 21, 2006, 107-110.) NIST Spectra nist ri

1317 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 622786; Active phase: OV-101; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Agnaniet, H.; Mounzeo, H.; Menut, C.; Bessiere, J.-M.; Criton, M., The essential oils of Rinorea subintegrifolia O. Ktze and Drypetes gossweileri S. Moore occurring in Gabon, Flavour Fragr. J., 18, 2003, 207-210.) NIST Spectra nist ri

1346.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.03 in; Column length: 500 ft; Column type: Capillary; Heat rate: 1 K/min; Start T: 50 C; End T: 185 C; End time: 50 min; Start time: 10 min; CAS no: 622786; Active phase: SF-96; Data type: Normal alkane RI; Authors: Flath, R.A.; Forrey, R.R., Volatile components of papaya (Carica papaya L., solo variety), J. Agric. Food Chem., 25(1), 1977, 103-109.) NIST Spectra nist ri

1353 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 622786; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Miyazawa, M.; Nishiguchi, T.; Yamafuji, C., Volatile components of the leaves of Brassica rapa L. var. perviridis Bailey, Flavour Fragr. J., 20, 2005, 158-160.) NIST Spectra nist ri

1389 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 30 K/min; Start T: 90 C; End T: 200 C; End time: 10 min; CAS no: 622786; Active phase: DB-5MS; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Robledo, N.; Arzuffi, R., Identificacion de los compuestos volatiles de papaya y cuaguayote mediante microextraccion en fase solida, cromatografia de gases y espectrometria de masas, Rev. Latinoamericana Quim., 32(1), 2004, 30-36.) NIST Spectra nist ri

1361 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 622786; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tellez, M.R.; Khan, I.A.; Kobaisy, M.; Schrader, K.K.; Dayan, F.E.; Osbrink, W., Composition of the essential oil of Lepidium meyenii (Walp.), Phytochemistry, 61, 2002, 149-155.) NIST Spectra nist ri

1367.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 1.83 m; Column type: Packed; Heat rate: 10 K/min; Start T: 50 C; End T: 350 C; CAS no: 622786; Active phase: UCW-98; Carrier gas: N2; Substrate: Diatoport (80-100 mesh); Data type: Normal alkane RI; Authors: Komanova, E.; Knoppova, V.; Koman, V.; Malinova, A., The gas chromatography of isothiocyanates and 3-substituted rhodanines, J. Chromatogr., 62, 1971, 132-134.) NIST Spectra nist ri

2131 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 622786; Active phase: Carbowax 20M; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Agnaniet, H.; Mounzeo, H.; Menut, C.; Bessiere, J.-M.; Criton, M., The essential oils of Rinorea subintegrifolia O. Ktze and Drypetes gossweileri S. Moore occurring in Gabon, Flavour Fragr. J., 18, 2003, 207-210.) NIST Spectra nist ri

Retention Index (Linear):

1318 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; End time: 60 min; Start time: 10 min; CAS no: 622786; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.; Almora, K.; Marbot, R., Volatile components of papaya (Carica papaya L., maradol variety) fruit, Flavour Fragr. J., 18, 2003, 492-496.) NIST Spectra nist ri

1317 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 622786; Active phase: Mega 5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Condurso, C.; Verzera, A.; Romeo, V.; Ziino, M.; Trozzi, A.; Ragusa, S., The leaf volatile constituents of Isatis tinctoria by solid-phase microextraction and gas chromatography/mass spectrometry, Planta Medica, 72, 2006, 924-928., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; Start time: 0.1 min; CAS no: 622786; Active phase: DB-1; Data type: Linear RI; Authors: Flath, R.A.; Light, D.M.; Jang, E.B.; Mon, T.R.; John, J.O., Headspace Examination of Volatile Emissions from Ripening Papaya (Carica papaya L., Solo Variety), J. Agric. Food Chem., 38(4), 1990, 1060-1063.) NIST Spectra nist ri

1359 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 622786; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Mesa, J.; Munoz, Y.; Marti, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 53, 2005, 2213-2223.) NIST Spectra nist ri

2109 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 45C(5min) =>10C/min =>80C =>2C/min =>240C; CAS no: 622786; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Romeo, V.; Ziino, M.; Giuffrrida, D.; Condurso, C.; Verzera, A., Flavour profile of capers (Capparis spinosa L.) from the Eolian Archipelago by HS-SPME/GC?MS, Food Chem., 101, 2007, 1272-1278.) NIST Spectra nist ri

2107 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 45C(5min) =>10C/min =>80C =>2C/min =>240C; CAS no: 622786; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Condurso, C.; Verzera, A.; Romeo, V.; Ziino, M.; Trozzi, A.; Ragusa, S., The leaf volatile constituents of Isatis tinctoria by solid-phase microextraction and gas chromatography/mass spectrometry, Planta Medica, 72, 2006, 924-928.) NIST Spectra nist ri

2071 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 622786; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.; Almora, K.; Marbot, R., Volatile components of papaya (Carica papaya L., maradol variety) fruit, Flavour Fragr. J., 18, 2003, 492-496.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density:	1.0±0.1 g/cm³
Boiling Point:	243.8±9.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization:	46.1±3.0 kJ/mol
Flash Point:	100.4±26.5 °C
Index of Refraction:	1.560
Molar Refractivity:	47.2±0.5 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	3.02
ACD/LogD (pH 5.5):	3.31
ACD/BCF (pH 5.5):	191.99
ACD/KOC (pH 5.5):	1499.60
ACD/LogD (pH 7.4):	3.31
ACD/BCF (pH 7.4):	191.99
ACD/KOC (pH 7.4):	1499.60
Polar Surface Area:	44 Å²
Polarizability:	18.7±0.5 10^-24cm³
Surface Tension:	35.7±7.0 dyne/cm
Molar Volume:	146.0±7.0 cm³

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 3.01
 Log Kow (Exper. database match) = 3.16
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 243.61 (Adapted Stein & Brown method)
 Melting Pt (deg C): 28.43 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0355 (Modified Grain method)
 BP (exp database): 243 deg C
 VP (exp database): 1.53E-02 mm Hg at 25 deg C
 Subcooled liquid VP: 0.0165 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 153.1
 log Kow used: 3.16 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 109 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 108.99 mg/L
 Wat Sol (Exper. database match) = 109.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Thiocyanates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.51E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.552E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.16 (exp database)
 Log Kaw used: -1.989 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.149
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8046
 Biowin2 (Non-Linear Model) : 0.9364
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8914 (weeks )
 Biowin4 (Primary Survey Model) : 3.6374 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2536
 Biowin6 (MITI Non-Linear Model): 0.2132
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5698
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.2 Pa (0.0165 mm Hg)
 Log Koa (Koawin est ): 5.149
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.36E-006 
 Octanol/air (Koa) model: 3.46E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.93E-005 
 Mackay model : 0.000109 
 Octanol/air (Koa) model: 2.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.7791 E-12 cm3/molecule-sec
 Half-Life = 1.851 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 22.210 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.92E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 139.9
 Log Koc: 2.146 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.733 (BCF = 54.1)
 log Kow used: 3.16 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000251 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.096 hours
 Half-Life from Model Lake : 147.1 hours (6.129 days)

 Removal In Wastewater Treatment:
 Total removal: 16.87 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 6.77 percent
 Total to Air: 9.98 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.25 44.4 1000 
 Water 19.6 360 1000 
 Soil 75.7 720 1000 
 Sediment 0.443 3.24e+003 0 
 Persistence Time: 418 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 3.01
 Log Kow (Exper. database match) = 3.16
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 243.61 (Adapted Stein & Brown method)
 Melting Pt (deg C): 28.43 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0355 (Modified Grain method)
 BP (exp database): 243 deg C
 VP (exp database): 1.53E-02 mm Hg at 25 deg C
 Subcooled liquid VP: 0.0165 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 153.1
 log Kow used: 3.16 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 109 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 108.99 mg/L
 Wat Sol (Exper. database match) = 109.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Thiocyanates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.51E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.552E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.16 (exp database)
 Log Kaw used: -1.989 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.149
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8046
 Biowin2 (Non-Linear Model) : 0.9364
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8914 (weeks )
 Biowin4 (Primary Survey Model) : 3.6374 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2536
 Biowin6 (MITI Non-Linear Model): 0.2132
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5698
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.2 Pa (0.0165 mm Hg)
 Log Koa (Koawin est ): 5.149
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.36E-006 
 Octanol/air (Koa) model: 3.46E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.93E-005 
 Mackay model : 0.000109 
 Octanol/air (Koa) model: 2.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.7791 E-12 cm3/molecule-sec
 Half-Life = 1.851 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 22.210 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.92E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 139.9
 Log Koc: 2.146 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.733 (BCF = 54.1)
 log Kow used: 3.16 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000251 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.096 hours
 Half-Life from Model Lake : 147.1 hours (6.129 days)

 Removal In Wastewater Treatment:
 Total removal: 16.87 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 6.77 percent
 Total to Air: 9.98 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.25 44.4 1000 
 Water 19.6 360 1000 
 Soil 75.7 720 1000 
 Sediment 0.443 3.24e+003 0 
 Persistence Time: 418 hr

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a-Isothiocyanatotoluene C8H7NS structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Optical Rotation:

Experimental LogP:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Experimental Solubility:

Appearance:

Safety:

Target Organs:

Chemical Class:

Drug Status:

Compound Source:

Bio Activity:

Retention Index (Normal Alkane):

Retention Index (Linear):

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