2,2-Dimethyl-1,3-thiazolidine C5H11NS structure

C5H11NS structure
Molecular Formula C5H11NS
Average mass 117.213 Da
Density 1.0±0.1 g/cm3
Boiling Point 170.0±15.0 °C at 760 mmHg
Flash Point 56.6±20.4 °C
Molar Refractivity 34.7±0.3 cm3
Polarizability 13.7±0.5 10-24cm3
Surface Tension 31.9±3.0 dyne/cm
Molar Volume 122.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy
      [NC-30411]
      Colorless liquid Novochemy
      [NC-30411]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-30411]
      36/37/38 Novochemy
      [NC-30411]
      GHS02; GHS07; GHS09 Novochemy
      [NC-30411]
      H304; H403 Novochemy
      [NC-30411]
      IRRITANT Matrix Scientific 074101
      P332+P313; P305+P351+P338 Novochemy
      [NC-30411]
      R22 Novochemy
      [NC-30411]
      Warning Novochemy
      [NC-30411]
  • Gas Chromatography
    • Retention Index (Kovats):

      1021 (estimated with error: 89) NIST Spectra mainlib_135372
    • Retention Index (Normal Alkane):

      952 (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: 19351189; 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
    • Retention Index (Linear):

      1395 (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: 19351189; 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: 170.0±15.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.6±3.0 kJ/mol
Flash Point: 56.6±20.4 °C
Index of Refraction: 1.477
Molar Refractivity: 34.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): -1.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.85
Polar Surface Area: 37 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 122.6±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) = 1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 168.78 (Adapted Stein & Brown method)
 Melting Pt (deg C): 11.22 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.66 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6.972e+004
 log Kow used: 1.38 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 99719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.45E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.672E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.38 (KowWin est)
 Log Kaw used: -2.579 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.959
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6616
 Biowin2 (Non-Linear Model) : 0.6750
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7525 (weeks )
 Biowin4 (Primary Survey Model) : 3.5685 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5046
 Biowin6 (MITI Non-Linear Model): 0.4423
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2800
 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): 201 Pa (1.51 mm Hg)
 Log Koa (Koawin est ): 3.959
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.49E-008 
 Octanol/air (Koa) model: 2.23E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.38E-007 
 Mackay model : 1.19E-006 
 Octanol/air (Koa) model: 1.79E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 77.6072 E-12 cm3/molecule-sec
 Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.654 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.65E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 120.3
 Log Koc: 2.080 

 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 = 0.361 (BCF = 2.294)
 log Kow used: 1.38 (estimated)

 Volatilization from Water:
 Henry LC: 6.45E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 10.93 hours
 Half-Life from Model Lake : 210 hours (8.752 days)

 Removal In Wastewater Treatment:
 Total removal: 5.19 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 percent
 Total to Air: 3.30 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.778 3.31 1000 
 Water 41.5 360 1000 
 Soil 57.6 720 1000 
 Sediment 0.0931 3.24e+003 0 
 Persistence Time: 288 hr




 

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