ChemSpider 2D Image | 2-Chloro-N-{1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl}-N-(2-furylmethyl)benzamide | C28H31ClN2O3

2-Chloro-N-{1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl}-N-(2-furylmethyl)benzamide

  • Molecular FormulaC28H31ClN2O3
  • Average mass479.010 Da
  • Monoisotopic mass478.202332 Da
  • ChemSpider ID864801

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

2-Chlor-N-{1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl}-N-(2-furylmethyl)benzamid [German] [ACD/IUPAC Name]
2-Chloro-N-{1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl}-N-(2-furylmethyl)benzamide [ACD/IUPAC Name]
2-Chloro-N-{1-[(2,6-diméthylphényl)carbamoyl]-4-méthylcyclohexyl}-N-(2-furylméthyl)benzamide [French] [ACD/IUPAC Name]
2-chloro-N-{1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl}-N-(furan-2-ylmethyl)benzamide
2-chloro-N-{1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl}-N-[(furan-2-yl)methyl]benzamide
Benzamide, 2-chloro-N-[1-[[(2,6-dimethylphenyl)amino]carbonyl]-4-methylcyclohexyl]-N-(2-furanylmethyl)- [ACD/Index Name]
2-Chloro-N-[1-(2,6-dimethyl-phenylcarbamoyl)-4-methyl-cyclohexyl]-N-furan-2-ylmethyl-benzamide
2-chloro-N-[1-[(2,6-dimethylphenyl)carbamoyl]-4-methylcyclohexyl]-N-(furan-2-ylmethyl)benzamide
2-chloro-N-{1-[(2,6-dimethylanilino)carbonyl]-4-methylcyclohexyl}-N-(2-furylmethyl)benzamide
353252-69-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36950040 [DBID]
ZINC00655609 [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: 652.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.1±3.0 kJ/mol
    Flash Point: 348.4±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 134.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.53
    ACD/LogD (pH 5.5): 5.90
    ACD/BCF (pH 5.5): 17863.97
    ACD/KOC (pH 5.5): 38470.50
    ACD/LogD (pH 7.4): 5.90
    ACD/BCF (pH 7.4): 17867.54
    ACD/KOC (pH 7.4): 38478.19
    Polar Surface Area: 63 Å2
    Polarizability: 53.4±0.5 10-24cm3
    Surface Tension: 54.4±5.0 dyne/cm
    Molar Volume: 386.9±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-014  (Modified Grain method)
    Subcooled liquid VP: 6.49E-012 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):  0.02695
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0030345 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.432E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -9.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6828
   Biowin2 (Non-Linear Model)     :   0.2699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4638  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1116  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1847
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2615
 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):  8.65E-010 Pa (6.49E-012 mm Hg)
  Log Koa (Koawin est  ): 15.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E+003 
       Octanol/air (Koa) model:  265 
   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 = 154.5360 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.831 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.66E+005
      Log Koc:  5.563 

 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 = 3.410 (BCF = 2571)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.584E+008  hours   (1.076E+007 days)
    Half-Life from Model Lake : 2.818E+009  hours   (1.174E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.0107          1.66         1000       
   Water     3.21            4.32e+003    1000       
   Soil      64.6            8.64e+003    1000       
   Sediment  32.2            3.89e+004    0          
     Persistence Time: 6.82e+003 hr

    Click to predict properties on the Chemicalize site


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