Home Page Flashcards UNII:938P672IFL C4H9NS structure - Flashcards

UNII:938P672IFL C4H9NS structure – Flashcards

Flashcard maker : Ewan Knight

Contents

Experimental Boiling Point:
Experimental Flash Point:
Safety:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₄H₉NS
Average mass	103.186 Da
Density	1.0±0.1 g/cm³
Boiling Point	168.6±15.0 °C at 760 mmHg
Flash Point	55.8±20.4 °C
Molar Refractivity	30.1±0.3 cm³
Polarizability	11.9±0.5 10^-24cm³
Surface Tension	32.0±3.0 dyne/cm
Molar Volume	104.2±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Boiling Point:

76-78 deg C / 36 mm (177.3022-179.8283 °C / 760 mmHg)
Alfa Aesar

76-78 °C / 36 mm (177.3022-179.8283 °C / 760 mmHg)
Alfa Aesar B22537

5 °C / 37 mmHg (86.7227 °C / 760 mmHg)
FooDB FDB008343

Experimental Flash Point:

35 °C Alfa Aesar

35 °C Alfa Aesar

35 °F (1.6667 °C)
Alfa Aesar B22537

Miscellaneous

Safety:

10-36/37/38 Alfa Aesar B22537

23-26-37 Alfa Aesar B22537

3 Alfa Aesar B22537

CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B22537

DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar B22537

H226-H315-H319-H335 Alfa Aesar B22537

P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B22537

Warning Alfa Aesar B22537

Gas Chromatography

Retention Index (Kovats):

947 (estimated with error: 89) NIST Spectra mainlib_250051, replib_74088

890 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(10min)=>200C(2C/min); CAS no: 24050166; Active phase: DB-1; Carrier gas: N2; Data type: Kovats RI; Authors: Umano, K.; Shibamoto, T., Analysis of headspace volatiles from overheated beef fat, J. Agric. Food Chem., 35(1), 1987, 14-18.) NIST Spectra nist ri

1415 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 180 C; End time: 30 min; Start time: 4 min; CAS no: 24050166; Active phase: DB-Wax; Carrier gas: He; Data type: Kovats RI; Authors: Yeo, H.C.H.; Shibamoto, T., Microwave-induced volatiles of the Maillard model system under different pH conditions, J. Agric. Food Chem., 39(2), 1991, 370-373.) NIST Spectra nist ri

Retention Index (Normal Alkane):

900 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C =>2C/min =>130C =>4C/min =>250C (25min); CAS no: 24050166; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Senger-Emonnot, P.; Rochard, S.; Pellegrin, F.; George, G.; Fernandez, X.; Lizzani-Cuvelier, L., Odour active aroma compounds of sea fig (Microcosmus sulcatus), Food Chem., 97, 2006, 465-471.) NIST Spectra nist ri

889 (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: 70 C; End T: 180 C; CAS no: 24050166; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Huang, T.-C.; Huang, L.-Z.; Ho, C.-T., Mechanistic studies on thiazolidine formation in aldehyde/cysteamine model systems, J. Agric. Food Chem., 46(1), 1998, 224-227.) NIST Spectra nist ri

932 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 35 0C (2 min) ^ 30 0C/min -> 60 0C (1 min) ^ 6 0C/min -> 250 0C (10 min); CAS no: 24050166; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Didzbalis, J.; Ho, C.-T., Analysis of low molecular weight aldehydes formed during the Mallard reaction, ACS Symposium Series, 794, 2001, 196-107., 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: 2 K/min; Start T: 40 C; End T: 250 C; Start time: 5 min; CAS no: 24050166; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, S.-R.; Macku, C.; Shibamoto, T., Isolation and identification of headspace volatiles formed in heated butter, J. Agric. Food Chem., 39(11), 1991, 1972-1975.) NIST Spectra nist ri

934 (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: 2 K/min; Start T: 40 C; End T: 160 C; Start time: 5 min; CAS no: 24050166; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Macku, C.; Shibamoto, T., Volatile sulfur-containing compounds generated from the thermal interaction of corn oil and cysteine, J. Agric. Food Chem., 39(11), 1991, 1987-1989.) NIST Spectra nist ri

1415 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (2 min) ^ 6 0C/min -> 180 0C ^ 10 0C/min -> 180 0C (10 min); CAS no: 24050166; Active phase: FFAP; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bel Rhild, R.; Fleury, Y.; Devaud, S.; Fay, L.B.; Blank, I.; Juillerat, M.A., Biogeneration of roasted noted based on 2-acetyl-2-thiazoline and the precursor 2-(1-hydroxyethyl)-4,5-dihydrothiazole, 2002., Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (2 min) ^ 6 oC/min -> 180 0C ^ 10 0C/min -> 240 0C (10 min); CAS no: 24050166; Active phase: FFAP; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bel Rhild, R.; Fleury, Y.; Blank, I.; Fay, L.B.; Welti, D.H.; Vera F.A.; Juillerat, M.A., Generation of roasted notes based on 2-acetyl-2-thiazolidine and its precursor, 2-(1-hydroxyethyl)-4,5-dihydrothiazoline, by combined bio and thermal approaches, J. Agr. Food Chem., 50(8), 2002, 2350-2355.) NIST Spectra nist ri

1418 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (2 min) ^ 6 0C/min -> 180 0C ^ 10 0C/min -> 180 0C (10 min); CAS no: 24050166; Active phase: FFAP; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bel Rhild, R.; Fleury, Y.; Devaud, S.; Fay, L.B.; Blank, I.; Juillerat, M.A., Biogeneration of roasted noted based on 2-acetyl-2-thiazoline and the precursor 2-(1-hydroxyethyl)-4,5-dihydrothiazole, 2002.) NIST Spectra nist ri

1422 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 2 min; CAS no: 24050166; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shyoji, A.; Shibamoto, T., Volatile chemicals formed in the headspace of a heated D-glucose/L-cysteine Maillard model system, J. Agric. Food Chem., 43, 1995, 2212-2218.) NIST Spectra nist ri

Retention Index (Linear):

893 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; Start time: 5 min; CAS no: 24050166; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Ames, J.M.; Guy, R.C.E.; Kipping, G.J., Effect of pH and temperature on the formation of volatile compounds in cysteine/reducing sugar/starch mixtures during extrusion cooking, J. Agric. Food Chem., 49, 2001, 1885-1894.) NIST Spectra nist ri

1415 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C (2min) => 6C/min => 180C => 10C/min => 240C(10min); CAS no: 24050166; Active phase: FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rhlid, R.B.; Fleury, Y.; Blank, I.; Fay, L.B.; Welti, D.H.; Vera, F.A.; Juillerat, M.A., Generation of roasted notes based on 2-acetyl-2-thiazoline and its precursor, 2-(1-hydroxyethyl)-4,5-dihydrothiazole, by combined bio and thermal approaches, J. Agric. Food Chem., 50, 2002, 2350-2355.) NIST Spectra nist ri

1418 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C (2min) => 6C/min => 180C => 10C/min => 240C(10min); CAS no: 24050166; Active phase: FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rhlid, R.B.; Fleury, Y.; Blank, I.; Fay, L.B.; Welti, D.H.; Vera, F.A.; Juillerat, M.A., Generation of roasted notes based on 2-acetyl-2-thiazoline and its precursor, 2-(1-hydroxyethyl)-4,5-dihydrothiazole, by combined bio and thermal approaches, J. Agric. Food Chem., 50, 2002, 2350-2355.) NIST Spectra nist ri

1434 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 4 min; CAS no: 24050166; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Chung, T.Y.; Eiserich, J.P.; Shibamoto, T., Volatile compounds produced from peanut oil heated with different amounts of cysteine, J. Agric. Food Chem., 42(8), 1994, 1743-1746.) 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:	168.6±15.0 °C at 760 mmHg
Vapour Pressure:	1.6±0.3 mmHg at 25°C
Enthalpy of Vaporization:	40.5±3.0 kJ/mol
Flash Point:	55.8±20.4 °C
Index of Refraction:	1.489
Molar Refractivity:	30.1±0.3 cm³
#H bond acceptors:	1
#H bond donors:	1
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	0

ACD/LogP:	0.37
ACD/LogD (pH 5.5):	-2.05
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	-0.63
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	2.21
Polar Surface Area:	37 Å²
Polarizability:	11.9±0.5 10^-24cm³
Surface Tension:	32.0±3.0 dyne/cm
Molar Volume:	104.2±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) = 0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 158.63 (Adapted Stein & Brown method)
 Melting Pt (deg C): 17.01 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.68 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 7.572e+005
 log Kow used: 0.22 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6.1349e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.86E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.805E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.22 (KowWin est)
 Log Kaw used: -2.702 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.922
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8523
 Biowin2 (Non-Linear Model) : 0.9342
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9956 (weeks )
 Biowin4 (Primary Survey Model) : 3.7421 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4908
 Biowin6 (MITI Non-Linear Model): 0.4074
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7332
 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): 325 Pa (2.44 mm Hg)
 Log Koa (Koawin est ): 2.922
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.22E-009 
 Octanol/air (Koa) model: 2.05E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.33E-007 
 Mackay model : 7.38E-007 
 Octanol/air (Koa) model: 1.64E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 167.5056 E-12 cm3/molecule-sec
 Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.766 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 5.35E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 82.01
 Log Koc: 1.914 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.22 (estimated)

 Volatilization from Water:
 Henry LC: 4.86E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 13.27 hours
 Half-Life from Model Lake : 230 hours (9.582 days)

 Removal In Wastewater Treatment:
 Total removal: 4.36 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.72 percent
 Total to Air: 2.55 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.402 1.53 1000 
 Water 49.6 360 1000 
 Soil 49.9 720 1000 
 Sediment 0.0922 3.24e+003 0 
 Persistence Time: 264 hr

Click to predict properties on the Chemicalize site

UNII:938P672IFL C4H9NS structure – Flashcards

Experimental Boiling Point:

Experimental Flash Point:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

Haven't found what you were looking for?

Search for samples, answers to your questions and flashcards