ChemSpider 2D Image | Ethyl propanethioylcarbamate | C6H11NO2S

Ethyl propanethioylcarbamate

  • Molecular FormulaC6H11NO2S
  • Average mass161.222 Da
  • Monoisotopic mass161.051056 Da
  • ChemSpider ID2887551

More details:






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

Carbamic acid, N-(1-thioxopropyl)-, ethyl ester [ACD/Index Name]
Ethyl propanethioylcarbamate [ACD/IUPAC Name]
Ethyl-propanethioylcarbamat [German] [ACD/IUPAC Name]
Propanethioylcarbamate d'éthyle [French] [ACD/IUPAC Name]
(1-Thioxopropyl)carbamic acid ethyl ester
59812-12-3 [RN]
Ethyl N-propanethioylcarbamate
MFCD02683320
N-(ETHOXYCARBONYL)THIOPROPIONAMIDE

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.499
Molar Refractivity: 42.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.15
ACD/KOC (pH 5.5): 67.37
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.06
Polar Surface Area: 70 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 144.9±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0428  (Modified Grain method)
    Subcooled liquid VP: 0.0591 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):  1.552e+004
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1713.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.850E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -5.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7503
   Biowin2 (Non-Linear Model)     :   0.8493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7962  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8088  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2887
   Biowin6 (MITI Non-Linear Model):   0.3075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 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):  7.88 Pa (0.0591 mm Hg)
  Log Koa (Koawin est  ): 6.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E-007 
       Octanol/air (Koa) model:  2.6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-005 
       Mackay model           :  3.05E-005 
       Octanol/air (Koa) model:  2.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6666 E-12 cm3/molecule-sec
      Half-Life =     1.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.810 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.21E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5720  hours   (238.3 days)
    Half-Life from Model Lake :  6.25E+004  hours   (2604 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.5             29.6         1000       
   Water     40.7            360          1000       
   Soil      57.7            720          1000       
   Sediment  0.0784          3.24e+003    0          
     Persistence Time: 445 hr




                    

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