Thiazolidine C3H7NS structure

C3H7NS structure
Molecular Formula C3H7NS
Average mass 89.159 Da
Density 1.1±0.1 g/cm3
Boiling Point 164.5±15.0 °C at 760 mmHg
Flash Point 56.1±0.0 °C
Molar Refractivity 25.3±0.3 cm3
Polarizability 10.0±0.5 10-24cm3
Surface Tension 37.5±3.0 dyne/cm
Molar Volume 84.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar H26427
      3 Alfa Aesar H26427
      36/37/38 Alfa Aesar H26427
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar H26427
      H226-H315-H319-H335 Alfa Aesar H26427
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar H26427
      Warning Alfa Aesar H26427
  • Gas Chromatography
    • Retention Index (Kovats):

      886 (estimated with error: 89) NIST Spectra mainlib_231120, replib_67906, replib_248620
    • Retention Index (Normal Alkane):

      902 (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: 504789; 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
      903 (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: 504789; 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
      909 (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: 504789; 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
    • Retention Index (Linear):

      1460 (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: 504789; 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: 1.1±0.1 g/cm3
Boiling Point: 164.5±15.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.1±3.0 kJ/mol
Flash Point: 56.1±0.0 °C
Index of Refraction: 1.514
Molar Refractivity: 25.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.12
ACD/LogD (pH 5.5): -2.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.19
Polar Surface Area: 37 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 84.2±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) = -0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 142.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): 8.93 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.54 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -0.20 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.66E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.499E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.20 (KowWin est)
 Log Kaw used: -2.825 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.625
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8589
 Biowin2 (Non-Linear Model) : 0.9455
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0266 (weeks )
 Biowin4 (Primary Survey Model) : 3.7624 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5394
 Biowin6 (MITI Non-Linear Model): 0.5931
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6533
 Ready Biodegradability Prediction: YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 679 Pa (5.09 mm Hg)
 Log Koa (Koawin est ): 2.625
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.42E-009 
 Octanol/air (Koa) model: 1.04E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.6E-007 
 Mackay model : 3.54E-007 
 Octanol/air (Koa) model: 8.28E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 120.6342 E-12 cm3/molecule-sec
 Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.064 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 2.57E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 50.63
 Log Koc: 1.704 

 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: -0.20 (estimated)

 Volatilization from Water:
 Henry LC: 3.66E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 16.07 hours
 Half-Life from Model Lake : 254.5 hours (10.6 days)

 Removal In Wastewater Treatment:
 Total removal: 3.77 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.73 percent
 Total to Air: 1.95 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.503 2.13 1000 
 Water 49.7 360 1000 
 Soil 49.7 720 1000 
 Sediment 0.0914 3.24e+003 0 
 Persistence Time: 276 hr




 

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