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ChemSpider 2D Image | [(Cyclohexylcarbamothioyl)sulfanyl]methyl acetate | C10H17NO2S2

[(Cyclohexylcarbamothioyl)sulfanyl]methyl acetate

  • Molecular FormulaC10H17NO2S2
  • Average mass247.378 Da
  • Monoisotopic mass247.070068 Da
  • ChemSpider ID4954835

More details:

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

[(Cyclohexylcarbamothioyl)sulfanyl]methyl acetate [ACD/IUPAC Name]
[(Cyclohexylcarbamothioyl)sulfanyl]methyl-acetat [German] [ACD/IUPAC Name]
Acétate de [(cyclohexylcarbamothioyl)sulfanyl]méthyle [French] [ACD/IUPAC Name]
Carbamodithioic acid, N-cyclohexyl-, (acetyloxy)methyl ester [ACD/Index Name]
51300-97-1 [RN]
Carbamodithioic acid, cyclohexyl-, (acetyloxy)methyl ester
cyclohexyldithiocarbamate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 338.5±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 158.5±28.4 °C
Index of Refraction: 1.562
Molar Refractivity: 66.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.97
ACD/KOC (pH 5.5): 443.23
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.97
ACD/KOC (pH 7.4): 443.22
Polar Surface Area: 96 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 206.3±5.0 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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000184 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):  2083
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.636e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.594E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -5.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8835
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7460  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9134  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4374
   Biowin6 (MITI Non-Linear Model):   0.4382
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3937
 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):  0.0245 Pa (0.000184 mm Hg)
  Log Koa (Koawin est  ): 7.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  7.03E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0044 
       Mackay model           :  0.00969 
       Octanol/air (Koa) model:  0.000562 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.7595 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.159 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00704 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.25
      Log Koc:  1.211 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.875E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.791  days   
  Kb Half-Life at pH 7:      27.905  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.173 (BCF = 14.91)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4005  hours   (166.9 days)
    Half-Life from Model Lake : 4.383E+004  hours   (1826 days)

 Removal In Wastewater Treatment:
    Total removal:               2.92  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.114           2.32         1000       
   Water     23.8            900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  0.172           8.1e+003     0          
     Persistence Time: 937 hr

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