Home Page Flashcards 2-Thiazoline, 2-methyl- C4H7NS structure - Flashcards

2-Thiazoline, 2-methyl- C4H7NS structure – Flashcards

Flashcard maker : Paulina Ratliff

Contents

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

Molecular Formula	C₄H₇NS
Average mass	101.170 Da
Density	1.2±0.1 g/cm³
Boiling Point	145.0±0.0 °C at 760 mmHg
Flash Point	37.2±0.0 °C
Molar Refractivity	29.1±0.5 cm³
Polarizability	11.5±0.5 10^-24cm³
Surface Tension	39.4±7.0 dyne/cm
Molar Volume	86.1±7.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  -101 °C Alfa Aesar
  
  -101 °C Jean-Claude Bradley Open Melting Point Dataset 18230, 2869
  
  -101 °C Alfa Aesar L01329
  
  -101 °C LabNetwork LN00224994
  
  -101 °C FooDB FDB000706
- Experimental Boiling Point:
  
  144-145 °C Alfa Aesar
  
  144-145 °C Alfa Aesar L01329
  
  144-145 °C (Literature) LabNetwork LN00224994
  
  144.5-145 °C FooDB FDB000706
- Experimental Flash Point:
  
  37 °C Alfa Aesar
  
  37 °C Alfa Aesar
  
  37 °F (2.7778 °C)
  Alfa Aesar L01329
  
  99 °C LabNetwork LN00224994
- Experimental Gravity:
  
  20 g/mL Merck Millipore 2399
  
  20 g/l Merck Millipore 2399, 814232
  
  1.072 g/mL Alfa Aesar L01329
- Experimental Refraction Index:
  
  1.52 Alfa Aesar L01329

Miscellaneous

Safety:

10 Alfa Aesar L01329

3 Alfa Aesar L01329

DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L01329

GHS02 Biosynth W-107400

H226 Alfa Aesar L01329

H226 Biosynth W-107400

P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar L01329

Warning Alfa Aesar L01329

Warning Biosynth W-107400

Gas Chromatography

Retention Index (Kovats):

850 (estimated with error: 89) NIST Spectra mainlib_231149, replib_109827, replib_70929

Retention Index (Normal Alkane):

859 (Program type: Ramp; Column cl… (show more) ass: 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: 260 C; End time: 60 min; Start time: 5 min; CAS no: 2346001; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Yu, T.-H.; Wu, C.-M.; Ho, C.-T., Volatile compounds generated from the thermal interaction of glucose and alliin or deoxyalliin in propylene glycol, Food Chem., 51, 1994, 281-286.) NIST Spectra nist ri

880 (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: 2346001; 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.) NIST Spectra nist ri

883 (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: 2346001; 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

1292 (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: 50 C; End T: 200 C; End time: 40 min; CAS no: 2346001; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Horiuchi, M.; Umano, K.; Shibamoto, T., Analysis of volatile compounds formed from fish oil heated with cysteine and trimethylamine oxide, J. Agric. Food Chem., 46(12), 1998, 5232-5237.) NIST Spectra nist ri

1299 (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: 2346001; 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):

876 (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; CAS no: 2346001; Active phase: BP-5; Data type: Linear RI; Authors: Whitfield, F.B.; Mottram, D.S., Heterocyclic volatiles formed by heating cysteine or hydrogen sulfide with 4-hydroxy-5-methyl-3(2H)-furanone at pH 6.5, J. Agric. Food Chem., 49, 2001, 816-822.) NIST Spectra nist ri

856 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: oC(5min) =>60C/min => 60C (5min) =>4C/min =>250C; CAS no: 2346001; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Parker, J.K.; Hassell, G.M.E.; Mottram, D.S.; Guy, R.C.E., Sensory and instrumental analyses of volatiles generated during the extrusion cooking of oat flours, J. Agric. Food Chem., 48, 2000, 3497-3506.) NIST Spectra nist ri

1303 (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: 2346001; 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

1312 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; End time: 10 min; Start time: 5 min; CAS no: 2346001; Active phase: CP-WAX 57CB; Carrier gas: He; Data type: Linear RI; Authors: Whitfield, F.B.; Mottram, D.S.; Brock, S.; Puckey, D.J.; Salter, L.J., Effect of Phospholipid on the Formation of Volatile Heterocyclic Compounds in Heated Aqueous Solutions of Amino Acids and Ribose, J. Sci. Food Agric., 42, 1988, 261-272.) NIST Spectra nist ri

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

Density:	1.2±0.1 g/cm³
Boiling Point:	145.0±0.0 °C at 760 mmHg
Vapour Pressure:	6.3±0.2 mmHg at 25°C
Enthalpy of Vaporization:	36.6±3.0 kJ/mol
Flash Point:	37.2±0.0 °C
Index of Refraction:	1.591
Molar Refractivity:	29.1±0.5 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	0

ACD/LogP:	-0.51
ACD/LogD (pH 5.5):	0.90
ACD/BCF (pH 5.5):	2.55
ACD/KOC (pH 5.5):	59.93
ACD/LogD (pH 7.4):	1.09
ACD/BCF (pH 7.4):	3.95
ACD/KOC (pH 7.4):	92.87
Polar Surface Area:	38 Å²
Polarizability:	11.5±0.5 10^-24cm³
Surface Tension:	39.4±7.0 dyne/cm
Molar Volume:	86.1±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) = 2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 144.62 (Adapted Stein & Brown method)
 Melting Pt (deg C): 4.93 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.05 (Mean VP of Antoine & Grain methods)
 MP (exp database): -101 deg C
 BP (exp database): 145 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 658.7
 log Kow used: 2.63 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1738.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.03E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.021E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.63 (KowWin est)
 Log Kaw used: -2.907 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.537
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6994
 Biowin2 (Non-Linear Model) : 0.8281
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9756 (weeks )
 Biowin4 (Primary Survey Model) : 3.7018 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4510
 Biowin6 (MITI Non-Linear Model): 0.5244
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5165
 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): 617 Pa (4.63 mm Hg)
 Log Koa (Koawin est ): 5.537
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.86E-009 
 Octanol/air (Koa) model: 8.45E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.76E-007 
 Mackay model : 3.89E-007 
 Octanol/air (Koa) model: 6.76E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.3374 E-12 cm3/molecule-sec
 Half-Life = 1.283 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 15.395 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.82E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 145.3
 Log Koc: 2.162 

 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 = 1.325 (BCF = 21.13)
 log Kow used: 2.63 (estimated)

 Volatilization from Water:
 Henry LC: 3.03E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 20.46 hours
 Half-Life from Model Lake : 307.6 hours (12.82 days)

 Removal In Wastewater Treatment:
 Total removal: 5.09 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.38 percent
 Total to Air: 1.60 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.59 30.8 1000 
 Water 25.3 360 1000 
 Soil 71.9 720 1000 
 Sediment 0.218 3.24e+003 0 
 Persistence Time: 440 hr

Click to predict properties on the Chemicalize site

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2-Thiazoline, 2-methyl- C4H7NS structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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