ChemSpider 2D Image | Ethyl (5-methyl-4,5-dihydro-1,3-thiazol-2-yl)carbamate | C7H12N2O2S

Ethyl (5-methyl-4,5-dihydro-1,3-thiazol-2-yl)carbamate

  • Molecular FormulaC7H12N2O2S
  • Average mass188.247 Da
  • Monoisotopic mass188.061951 Da
  • ChemSpider ID241137

More details:

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

(5-Méthyl-4,5-dihydro-1,3-thiazol-2-yl)carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-(4,5-dihydro-5-methyl-2-thiazolyl)-, ethyl ester [ACD/Index Name]
Ethyl (5-methyl-4,5-dihydro-1,3-thiazol-2-yl)carbamate [ACD/IUPAC Name]
Ethyl-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)carbamat [German] [ACD/IUPAC Name]
21018-30-4 [RN]
2-THIAZOLINE-2-CARBAMIC ACID 5-METHYL,ETHYL ESTER
2-Thiazoline-2-carbamic acid, 5-methyl, ethyl ester (8CI)
ethyl (5-methyl-4,5-dihydrothiazol-2-yl)carbamate
Ethyl 5-methyl-4,5-dihydro-1,3-thiazol-2-ylcarbamate
MFCD24394444

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

AIDS126640 [DBID]
AIDS-126640 [DBID]
NSC 119878 [DBID]
NSC119878 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.589
Molar Refractivity: 48.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.40
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.62
ACD/KOC (pH 5.5): 40.90
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.86
ACD/KOC (pH 7.4): 72.04
Polar Surface Area: 76 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 44.6±7.0 dyne/cm
Molar Volume: 142.6±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00227  (Modified Grain method)
    Subcooled liquid VP: 0.00698 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  702.4
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3226.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.005E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -8.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7375
   Biowin2 (Non-Linear Model)     :   0.7933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7365  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7698  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1910
   Biowin6 (MITI Non-Linear Model):   0.1285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6224
 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):  0.931 Pa (0.00698 mm Hg)
  Log Koa (Koawin est  ): 10.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22E-006 
       Octanol/air (Koa) model:  0.0187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000116 
       Mackay model           :  0.000258 
       Octanol/air (Koa) model:  0.599 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8649 E-12 cm3/molecule-sec
      Half-Life =     0.489 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.870 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  327.8
      Log Koc:  2.516 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.971 (BCF = 9.362)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.691E+007  hours   (7.047E+005 days)
    Half-Life from Model Lake : 1.845E+008  hours   (7.687E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00043         11.7         1000       
   Water     20.2            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.0969          8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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