ChemSpider 2D Image | 2,2-Dimethyl-1,3-thiazolidine | C5H11NS

2,2-Dimethyl-1,3-thiazolidine

  • Molecular FormulaC5H11NS
  • Average mass117.213 Da
  • Monoisotopic mass117.061218 Da
  • ChemSpider ID79403

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,2-Dimethyl-1,3-thiazolidin [German] [ACD/IUPAC Name]
2,2-Dimethyl-1,3-thiazolidine [ACD/IUPAC Name]
2,2-Diméthyl-1,3-thiazolidine [French] [ACD/IUPAC Name]
242-980-4 [EINECS]
Thiazolidine, 2,2-dimethyl- [ACD/Index Name]
[19351-18-9]
139444-36-3 [RN]
19351-18-9 [RN]
'19351-18-9
2 2-dimethylthiazolidine
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0102789 [DBID]
CCRIS 4693 [DBID]
  • 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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