ChemSpider 2D Image | 2,4-Dichloro-N-{[1-(4-methoxyphenyl)cyclohexyl]methyl}benzamide | C21H23Cl2NO2

2,4-Dichloro-N-{[1-(4-methoxyphenyl)cyclohexyl]methyl}benzamide

  • Molecular FormulaC21H23Cl2NO2
  • Average mass392.319 Da
  • Monoisotopic mass391.110596 Da
  • ChemSpider ID1640721

More details:

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

2,4-Dichlor-N-{[1-(4-methoxyphenyl)cyclohexyl]methyl}benzamid [German] [ACD/IUPAC Name]
2,4-Dichloro-N-{[1-(4-methoxyphenyl)cyclohexyl]methyl}benzamide [ACD/IUPAC Name]
2,4-Dichloro-N-{[1-(4-méthoxyphényl)cyclohexyl]méthyl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 2,4-dichloro-N-[[1-(4-methoxyphenyl)cyclohexyl]methyl]- [ACD/Index Name]

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

ZINC02841748 [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: 523.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.2±30.1 °C
Index of Refraction: 1.573
Molar Refractivity: 106.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 6.03
ACD/BCF (pH 5.5): 22618.96
ACD/KOC (pH 5.5): 45553.04
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 22618.94
ACD/KOC (pH 7.4): 45552.99
Polar Surface Area: 38 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 322.8±3.0 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) =  7.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.77E-011  (Modified Grain method)
    Subcooled liquid VP: 8.63E-009 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):  0.00356
       log Kow used: 7.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018436 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.817E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.00  (KowWin est)
  Log Kaw used:  -8.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3541
   Biowin2 (Non-Linear Model)     :   0.0330
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5945  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0801  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1528
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0142
 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):  1.15E-006 Pa (8.63E-009 mm Hg)
  Log Koa (Koawin est  ): 15.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61 
       Octanol/air (Koa) model:  1.95E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.7822 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.102E+005
      Log Koc:  5.323 

 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 = 4.803 (BCF = 6.36e+004)
       log Kow used: 7.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.765E+007  hours   (1.569E+006 days)
    Half-Life from Model Lake : 4.108E+008  hours   (1.711E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.0035          5.73         1000       
   Water     0.686           4.32e+003    1000       
   Soil      51.6            8.64e+003    1000       
   Sediment  47.7            3.89e+004    0          
     Persistence Time: 1.39e+004 hr

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