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Search term: MF = 'C_{8}H_{16}N_{2}O_{2}S'
ChemSpider 2D Image | ethyl N-[(tert-butylamino)carbothioyl]carbamate | C8H16N2O2S

ethyl N-[(tert-butylamino)carbothioyl]carbamate

  • Molecular FormulaC8H16N2O2S
  • Average mass204.290 Da
  • Monoisotopic mass204.093246 Da
  • ChemSpider ID2102801

More details:

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

[(2-Méthyl-2-propanyl)carbamothioyl]carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[[(1,1-dimethylethyl)amino]thioxomethyl]-, ethyl ester [ACD/Index Name]
Ethyl [(2-methyl-2-propanyl)carbamothioyl]carbamate [ACD/IUPAC Name]
ethyl N-[(tert-butylamino)carbothioyl]carbamate
Ethyl-[(2-methyl-2-propanyl)carbamothioyl]carbamat [German] [ACD/IUPAC Name]
36997-93-0 [RN]
ethyl N-(tert-butylcarbamothioyl)carbamate
MFCD01312849

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

ZINC04366844 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.504
Molar Refractivity: 55.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.38
ACD/KOC (pH 5.5): 114.67
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.25
ACD/KOC (pH 7.4): 26.57
Polar Surface Area: 82 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 186.7±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00169  (Modified Grain method)
    Subcooled liquid VP: 0.00476 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):  1.811e+004
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  129.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.508E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -6.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7560
   Biowin2 (Non-Linear Model)     :   0.8895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4347  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7986  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3062
   Biowin6 (MITI Non-Linear Model):   0.2385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3583
 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):  0.635 Pa (0.00476 mm Hg)
  Log Koa (Koawin est  ): 7.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E-006 
       Octanol/air (Koa) model:  1.93E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000171 
       Mackay model           :  0.000378 
       Octanol/air (Koa) model:  0.00154 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.8523 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.47
      Log Koc:  1.484 

 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 = 0.535 (BCF = 3.424)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.749E+004  hours   (2812 days)
    Half-Life from Model Lake : 7.363E+005  hours   (3.068E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.0877          3.62         1000       
   Water     33.9            900          1000       
   Soil      66              1.8e+003     1000       
   Sediment  0.0909          8.1e+003     0          
     Persistence Time: 971 hr

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