ChemSpider 2D Image | 3-Chloro-N-(4-{[(3-chlorobenzoyl)amino]methyl}-4-ethyloctyl)benzamide | C25H32Cl2N2O2

3-Chloro-N-(4-{[(3-chlorobenzoyl)amino]methyl}-4-ethyloctyl)benzamide

  • Molecular FormulaC25H32Cl2N2O2
  • Average mass463.440 Da
  • Monoisotopic mass462.184082 Da
  • ChemSpider ID3847076

More details:

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

3-Chlor-N-(4-{[(3-chlorbenzoyl)amino]methyl}-4-ethyloctyl)benzamid [German] [ACD/IUPAC Name]
3-Chloro-N-(4-{[(3-chlorobenzoyl)amino]methyl}-4-ethyloctyl)benzamide [ACD/IUPAC Name]
3-Chloro-N-(4-{[(3-chlorobenzoyl)amino]méthyl}-4-éthyloctyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-chloro-N-[4-[[(3-chlorobenzoyl)amino]methyl]-4-ethyloctyl]- [ACD/Index Name]
(3-chlorophenyl)-N-(2-{3-[(3-chlorophenyl)carbonylamino]propyl}-2-ethylhexyl)carboxamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 623.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 331.1±30.1 °C
Index of Refraction: 1.553
Molar Refractivity: 129.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.07
ACD/LogD (pH 5.5): 6.62
ACD/BCF (pH 5.5): 63483.02
ACD/KOC (pH 5.5): 95350.59
ACD/LogD (pH 7.4): 6.62
ACD/BCF (pH 7.4): 63483.02
ACD/KOC (pH 7.4): 95350.59
Polar Surface Area: 58 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 403.5±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) =  7.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-014  (Modified Grain method)
    Subcooled liquid VP: 6.67E-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):  0.0003489
       log Kow used: 7.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0018155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.888E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.66  (KowWin est)
  Log Kaw used:  -9.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5069
   Biowin2 (Non-Linear Model)     :   0.1091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7396  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3749  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1285
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4708
 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):  8.89E-010 Pa (6.67E-012 mm Hg)
  Log Koa (Koawin est  ): 17.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37E+003 
       Octanol/air (Koa) model:  5.78E+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 =  29.8610 E-12 cm3/molecule-sec
      Half-Life =     0.358 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.298 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    :  7.773E+005
      Log Koc:  5.891 

 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 = 2.400 (BCF = 251.1)
       log Kow used: 7.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.654E+008  hours   (1.106E+007 days)
    Half-Life from Model Lake : 2.895E+009  hours   (1.206E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0233          8.6          1000       
   Water     0.716           4.32e+003    1000       
   Soil      43.8            8.64e+003    1000       
   Sediment  55.4            3.89e+004    0          
     Persistence Time: 1.17e+004 hr

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