ChemSpider 2D Image | N-[Cyclohexyl(methyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide | C23H28N2O3S

N-[Cyclohexyl(methyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide

  • Molecular FormulaC23H28N2O3S
  • Average mass412.545 Da
  • Monoisotopic mass412.182068 Da
  • ChemSpider ID4136075

More details:

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

Benzamide, N-[(cyclohexylmethylamino)thioxomethyl]-2-(2-phenoxyethoxy)- [ACD/Index Name]
N-[Cyclohexyl(methyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamid [German] [ACD/IUPAC Name]
N-[Cyclohexyl(methyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide [ACD/IUPAC Name]
N-[Cyclohexyl(méthyl)carbamothioyl]-2-(2-phénoxyéthoxy)benzamide [French] [ACD/IUPAC Name]
1-Cyclohexyl-1-methyl-3-[2-(2-phenoxy-ethoxy)-benzoyl]-thiourea
3-CYCLOHEXYL-3-METHYL-1-[2-(2-PHENOXYETHOXY)BENZOYL]THIOUREA
MFCD07143568
N-[(cyclohexylmethylamino)thioxomethyl][2-(2-phenoxyethoxy)phenyl]carboxamide
N-{[cyclohexyl(methyl)amino]carbonothioyl}-2-(2-phenoxyethoxy)benzamide
N-cyclohexyl-N-methyl-N'-[2-(2-phenoxyethoxy)benzoyl]thiourea

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

ZINC08158544 [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: 1.616
    Molar Refractivity: 118.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 779.93
    ACD/KOC (pH 5.5): 4089.90
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 769.43
    ACD/KOC (pH 7.4): 4034.84
    Polar Surface Area: 83 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 57.0±5.0 dyne/cm
    Molar Volume: 339.1±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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-012  (Modified Grain method)
    Subcooled liquid VP: 3.43E-010 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):  0.02051
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012793 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.494E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -10.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3634
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0848  (months      )
   Biowin4 (Primary Survey Model) :   3.8225  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4128
   Biowin6 (MITI Non-Linear Model):   0.1241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1725
 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):  4.57E-008 Pa (3.43E-010 mm Hg)
  Log Koa (Koawin est  ): 16.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  65.6 
       Octanol/air (Koa) model:  1.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.2483 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.791 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4106
      Log Koc:  3.613 

 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 = 3.895 (BCF = 7852)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.938E+009  hours   (1.641E+008 days)
    Half-Life from Model Lake : 4.296E+010  hours   (1.79E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  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       0.00289         1.58         1000       
   Water     2.57            1.44e+003    1000       
   Soil      48.9            2.88e+003    1000       
   Sediment  48.5            1.3e+004     0          
     Persistence Time: 4.9e+003 hr

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