ChemSpider 2D Image | MFCD00158827 | C10H11NO2S

MFCD00158827

  • Molecular FormulaC10H11NO2S
  • Average mass209.265 Da
  • Monoisotopic mass209.051056 Da
  • ChemSpider ID1267558

More details:

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

Benzoylcarbamothioate de O-éthyle [French] [ACD/IUPAC Name]
Carbamothioic acid, N-benzoyl-, O-ethyl ester [ACD/Index Name]
MFCD00158827
O-Ethyl benzoylcarbamothioate [ACD/IUPAC Name]
O-ethyl benzoylthiocarbamate
O-Ethyl-benzoylcarbamothioat [German] [ACD/IUPAC Name]
6958-78-7 [RN]
Benzoylcarbamothioic acid O-ethyl ester
CARBAMOTHIOIC ACID,N-BENZOYL-, O-ETHYL ESTER
N-(ethoxymethanethioyl)benzamide
More...

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

Enamine_005095 [DBID]
NCIOpen2_003090 [DBID]
NSC64888 [DBID]
ZINC01692162 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.583
Molar Refractivity: 58.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.35
ACD/KOC (pH 5.5): 321.63
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.45
ACD/KOC (pH 7.4): 294.27
Polar Surface Area: 70 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 174.1±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-006  (Modified Grain method)
    Subcooled liquid VP: 2.47E-005 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):  353
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8124 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.303E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -7.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9862
   Biowin2 (Non-Linear Model)     :   0.9893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7045  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7561  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3071
   Biowin6 (MITI Non-Linear Model):   0.1708
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0443
 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):  0.00329 Pa (2.47E-005 mm Hg)
  Log Koa (Koawin est  ): 9.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000911 
       Octanol/air (Koa) model:  0.00156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0319 
       Mackay model           :  0.0679 
       Octanol/air (Koa) model:  0.111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4509 E-12 cm3/molecule-sec
      Half-Life =     0.795 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0499 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.144 (BCF = 13.94)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  9.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.768E+005  hours   (3.653E+004 days)
    Half-Life from Model Lake : 9.565E+006  hours   (3.985E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.0084          19.1         1000       
   Water     17.2            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.118           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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