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Search term: MF = 'C_{23}H_{27}ClN_{2}O_{3}'
ChemSpider 2D Image | 2-{[(4-Chloro-3,5-dimethylphenoxy)acetyl]amino}-N-cyclohexylbenzamide | C23H27ClN2O3

2-{[(4-Chloro-3,5-dimethylphenoxy)acetyl]amino}-N-cyclohexylbenzamide

  • Molecular FormulaC23H27ClN2O3
  • Average mass414.925 Da
  • Monoisotopic mass414.171021 Da
  • ChemSpider ID1045400

More details:

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

2-{[(4-Chlor-3,5-dimethylphenoxy)acetyl]amino}-N-cyclohexylbenzamid [German] [ACD/IUPAC Name]
2-{[(4-Chloro-3,5-dimethylphenoxy)acetyl]amino}-N-cyclohexylbenzamide [ACD/IUPAC Name]
2-{[2-(4-Chloro-3,5-diméthylphénoxy)acétyl]amino}-N-cyclohexylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl- [ACD/Index Name]
2-(4-chloro-3,5-dimethylphenoxy)-N-[2-(N-cyclohexylcarbamoyl)phenyl]acetamide
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexylbenzamide
2-[2-(4-Chloro-3,5-dimethyl-phenoxy)-acetylamino]-N-cyclohexyl-benzamide
2-{[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino}-N-cyclohexylbenzamide
benzamide, 2-[[(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-
MFCD05655537

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

ZINC01053216 [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: 660.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.2±3.0 kJ/mol
    Flash Point: 353.3±31.5 °C
    Index of Refraction: 1.596
    Molar Refractivity: 114.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.16
    ACD/LogD (pH 5.5): 5.24
    ACD/BCF (pH 5.5): 5702.15
    ACD/KOC (pH 5.5): 16988.87
    ACD/LogD (pH 7.4): 5.24
    ACD/BCF (pH 7.4): 5702.12
    ACD/KOC (pH 7.4): 16988.78
    Polar Surface Area: 67 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 52.8±5.0 dyne/cm
    Molar Volume: 336.0±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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-014  (Modified Grain method)
    Subcooled liquid VP: 1.48E-011 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):  0.005002
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21555 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.111E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -10.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0291
   Biowin2 (Non-Linear Model)     :   0.9799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7594  (months      )
   Biowin4 (Primary Survey Model) :   3.4347  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2251
   Biowin6 (MITI Non-Linear Model):   0.0228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3747
 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):  1.97E-009 Pa (1.48E-011 mm Hg)
  Log Koa (Koawin est  ): 17.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+003 
       Octanol/air (Koa) model:  6.32E+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 =  83.2524 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.542 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    :  6023
      Log Koc:  3.780 

 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 = 4.434 (BCF = 2.717e+004)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.686E+009  hours   (1.119E+008 days)
    Half-Life from Model Lake :  2.93E+010  hours   (1.221E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  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       0.0222          3.08         1000       
   Water     1.68            1.44e+003    1000       
   Soil      35.3            2.88e+003    1000       
   Sediment  63              1.3e+004     0          
     Persistence Time: 4.8e+003 hr

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