ChemSpider 2D Image | Methyl cyclohexylcarbamodithioate | C8H15NS2

Methyl cyclohexylcarbamodithioate

  • Molecular FormulaC8H15NS2
  • Average mass189.341 Da
  • Monoisotopic mass189.064590 Da
  • ChemSpider ID11877764

More details:

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

Carbamodithioic acid, N-cyclohexyl-, methyl ester [ACD/Index Name]
Cyclohexylcarbamodithioate de méthyle [French] [ACD/IUPAC Name]
Methyl cyclohexylcarbamodithioate [ACD/IUPAC Name]
Methyl-cyclohexylcarbamodithioat [German] [ACD/IUPAC Name]
(cyclohexylamino)methylthiomethane-1-thione
13037-17-7 [RN]
MFCD08756022

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

Density: 1.1±0.1 g/cm3
Boiling Point: 274.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 119.8±22.6 °C
Index of Refraction: 1.570
Molar Refractivity: 55.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.60
ACD/KOC (pH 5.5): 457.87
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.60
ACD/KOC (pH 7.4): 457.88
Polar Surface Area: 69 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 170.0±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00166  (Modified Grain method)
    Subcooled liquid VP: 0.00409 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):  1709
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1453e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.67E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.420E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -2.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7369
   Biowin2 (Non-Linear Model)     :   0.7908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7341  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7682  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2169
   Biowin6 (MITI Non-Linear Model):   0.1902
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1959
 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):  0.545 Pa (0.00409 mm Hg)
  Log Koa (Koawin est  ): 5.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5E-006 
       Octanol/air (Koa) model:  4.82E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000199 
       Mackay model           :  0.00044 
       Octanol/air (Koa) model:  3.86E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.1218 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.282 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000319 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.13
      Log Koc:  1.533 

 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 = 1.527 (BCF = 33.67)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  9.67E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.735  hours
    Half-Life from Model Lake :      221.6  hours   (9.233 days)

 Removal In Wastewater Treatment:
    Total removal:               9.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.61  percent
    Total to Air:                4.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.198           2.56         1000       
   Water     16.8            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.301           8.1e+003     0          
     Persistence Time: 854 hr

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