ChemSpider 2D Image | N-[Cyclohexyl(methyl)carbamothioyl]-2-methoxybenzamide | C16H22N2O2S

N-[Cyclohexyl(methyl)carbamothioyl]-2-methoxybenzamide

  • Molecular FormulaC16H22N2O2S
  • Average mass306.423 Da
  • Monoisotopic mass306.140198 Da
  • ChemSpider ID3965516

More details:

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

Benzamide, N-[(cyclohexylmethylamino)thioxomethyl]-2-methoxy- [ACD/Index Name]
N-[Cyclohexyl(methyl)carbamothioyl]-2-methoxybenzamid [German] [ACD/IUPAC Name]
N-[Cyclohexyl(methyl)carbamothioyl]-2-methoxybenzamide [ACD/IUPAC Name]
N-[Cyclohexyl(méthyl)carbamothioyl]-2-méthoxybenzamide [French] [ACD/IUPAC Name]
1-Cyclohexyl-3-(2-methoxy-benzoyl)-1-methyl-thiourea
3-CYCLOHEXYL-1-(2-METHOXYBENZOYL)-3-METHYLTHIOUREA
817173-72-1 [RN]
AC1NGRIZ
AGN-PC-0LH5W6
AKOS000499092
More...

    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: 1.594
    Molar Refractivity: 87.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.82
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 34.00
    ACD/KOC (pH 5.5): 434.35
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 33.58
    ACD/KOC (pH 7.4): 429.02
    Polar Surface Area: 74 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 53.5±5.0 dyne/cm
    Molar Volume: 258.0±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-009  (Modified Grain method)
    Subcooled liquid VP: 1.9E-007 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):  2.722
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56479 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.370E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -8.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1539
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3555  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8936  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3938
   Biowin6 (MITI Non-Linear Model):   0.1606
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2231
 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):  2.53E-005 Pa (1.9E-007 mm Hg)
  Log Koa (Koawin est  ): 12.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  1.99 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.811 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.5583 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.006 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  131.9
      Log Koc:  2.120 

 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 = 2.561 (BCF = 363.9)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.952E+007  hours   (8.134E+005 days)
    Half-Life from Model Lake :  2.13E+008  hours   (8.874E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.00254         2.01         1000       
   Water     10.7            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  4.44            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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