Home Page Flashcards Dinoseb C10H12N2O5 structure - Flashcards

Dinoseb C10H12N2O5 structure – Flashcards

Flashcard maker : Judith Simpson

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Flash Point:
Experimental Gravity:
Appearance:
Stability:
Toxicity:
Safety:
Retention Index (Kovats):
Retention Index (Normal Alkane):

Molecular Formula	C₁₀H₁₂N₂O₅
Average mass	240.213 Da
Density	1.3±0.1 g/cm³
Boiling Point	318.1±42.0 °C at 760 mmHg
Flash Point	132.0±16.3 °C
Molar Refractivity	60.0±0.3 cm³
Polarizability	23.8±0.5 10^-24cm³
Surface Tension	56.4±3.0 dyne/cm
Molar Volume	178.1±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

55 °C Oxford University Chemical Safety Data (No longer updated) More details

55 °C Jean-Claude Bradley Open Melting Point Dataset 15331

40 °C Jean-Claude Bradley Open Melting Point Dataset 20996

55 °C Biosynth W-100386

Experimental Boiling Point:

318 °C Biosynth W-100386
Experimental Flash Point:

132 °C Biosynth W-100386
Experimental Gravity:

132 g/mL Biosynth W-100386

Miscellaneous

Appearance:

solid Oxford University Chemical Safety Data (No longer updated) More details
Stability:

Stable. Strong oxidizing agent. Incompatible with reducing agents, combustible material. Oxford University Chemical Safety Data (No longer updated) More details

Toxicity:

ORL-RAT LD50 25 mg kg-1, SKN-RAT LD50 80 mg kg-1, ORL-MUS LD50 20 mg kg-1, IPR-MUS LD50 8 mg kg-1, SKN-RBT LD50 80 mg kg-1, ORL-GPG LD50 20 mg kg-1, ORL-BWD LD50 7 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

Safety:

Danger Biosynth W-100386

GHS06; GHS08; GHS09 Biosynth W-100386

H301; H311; H319; H360; H410 Biosynth W-100386

P201; P273; P280; P301+P310; P305+P351+P338; P308+P313 Biosynth W-100386

Safety glasses, gloves, good ventilation. Keep off the skin. Oxford University Chemical Safety Data (No longer updated) More details

Gas Chromatography

Retention Index (Kovats):

2039 (estimated with error: 89) NIST Spectra mainlib_59451, replib_27911, replib_53790, replib_125566, replib_362904

1800 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 88857; Active phase: DB-1; Carrier gas: He; Data type: Kovats RI; Authors: Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 266-271.) NIST Spectra nist ri

1802 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 88857; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Kovats RI; Authors: Osselton, M.D.; Snelling, R.D., Chromatographic Identification of Pesticides, J. Chromatogr., 368, 1986, 265-271.) NIST Spectra nist ri

1815 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 88857; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 266-271.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1754 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 88857; Active phase: Ultra-1; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri

1786.3 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 88857; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri

1826.6 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.247 mm; Column length: 15 m; Column type: Capillary; Description: 1 min at 90 C; 90-150 C at 20 deg/min; 150-250 C at 5 deg/min; hold at 250 C for elution of last component; CAS no: 88857; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ripley, B.D.; Braun, H.E., Retention time data for organochlorine, organophosphorus, and organonitrogen pesticides on SE-30 capillary column and application of capillary gas chromatography to pesticide residue analysis, J. Ass. Offic. Anal. Chem, 66(5), 1983, 1084-1095.) NIST Spectra nist ri

1845.2 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 88857; Active phase: DC-200; Carrier gas: He; Substrate: Chromosorb W HP (80-100 mesh); Data type: Normal alkane RI; Authors: Laski, R.R.; Watts, R.R., Gas chromatography of organonitrogen pesticides, using a nitrogen-specific detection system, J. Ass. Offic. Anal. Chem, 55(2), 1973, 328-332.) NIST Spectra nist ri

1801 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 88857; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri

1803.9 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57 0C (1 min) ^ 15 0C/min -> 130 0C (1 min) ^ 2.3 0C/min -> 270 0C (20 min); CAS no: 88857; Active phase: DB-5; Data type: Normal alkane RI; Authors: Bernal, J.L.; del Nozal, M.J.; Atienza, J.; Jimenez, J.J., Multidetermination of PCBs and pesticides by use of a dual GC column-dual detector system, Chromatographia, 33(1/2), 1992, 67-76.) NIST Spectra nist ri

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

Density:	1.3±0.1 g/cm³
Boiling Point:	318.1±42.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization:	58.2±3.0 kJ/mol
Flash Point:	132.0±16.3 °C
Index of Refraction:	1.589
Molar Refractivity:	60.0±0.3 cm³
#H bond acceptors:	7
#H bond donors:	1
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	3.61
ACD/LogD (pH 5.5):	1.89
ACD/BCF (pH 5.5):	7.34
ACD/KOC (pH 5.5):	57.06
ACD/LogD (pH 7.4):	0.39
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.80
Polar Surface Area:	112 Å²
Polarizability:	23.8±0.5 10^-24cm³
Surface Tension:	56.4±3.0 dyne/cm
Molar Volume:	178.1±3.0 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) = 3.67
 Log Kow (Exper. database match) = 3.56
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 372.11 (Adapted Stein & Brown method)
 Melting Pt (deg C): 138.02 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.44E-005 (Modified Grain method)
 MP (exp database): 40 deg C
 BP (exp database): 332 deg C
 VP (exp database): 7.50E-05 mm Hg at 24 deg C
 Subcooled liquid VP: 0.000106 mm Hg (24 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 24.41
 log Kow used: 3.56 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 52 mg/L (25 deg C)
 Exper. Ref: WSSA (1983)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 14.553 mg/L
 Wat Sol (Exper. database match) = 52.00
 Exper. Ref: WSSA (1983)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.13E-008 atm-m3/mole
 Group Method: 1.47E-010 atm-m3/mole
 Exper Database: 4.56E-07 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.634E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.56 (exp database)
 Log Kaw used: -4.729 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 8.289
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1936
 Biowin2 (Non-Linear Model) : 0.0192
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3107 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2556 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2565
 Biowin6 (MITI Non-Linear Model): 0.0004
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0833
 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): 0.0141 Pa (0.000106 mm Hg)
 Log Koa (Koawin est ): 8.289
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000212 
 Octanol/air (Koa) model: 4.78E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00761 
 Mackay model : 0.0167 
 Octanol/air (Koa) model: 0.00381 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.0339 E-12 cm3/molecule-sec
 Half-Life = 2.652 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 31.818 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0122 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3544
 Log Koc: 3.550 

 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 = 2.041 (BCF = 110)
 log Kow used: 3.56 (expkow database)

 Volatilization from Water:
 Henry LC: 4.56E-007 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1992 hours (82.98 days)
 Half-Life from Model Lake : 2.186E+004 hours (910.7 days)

 Removal In Wastewater Treatment:
 Total removal: 14.49 percent
 Total biodegradation: 0.20 percent
 Total sludge adsorption: 14.27 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.994 63.6 1000 
 Water 16 900 1000 
 Soil 81.7 1.8e+003 1000 
 Sediment 1.33 8.1e+003 0 
 Persistence Time: 1.24e+003 hr

Click to predict properties on the Chemicalize site

Dinoseb C10H12N2O5 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Appearance:

Stability:

Toxicity:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Haven't found what you were looking for?

Search for samples, answers to your questions and flashcards