ChemSpider 2D Image | N,N'-[(2-Chlorophenyl)methylene]bis(4-tert-butylbenzamide) | C29H33ClN2O2

N,N'-[(2-Chlorophenyl)methylene]bis(4-tert-butylbenzamide)

  • Molecular FormulaC29H33ClN2O2
  • Average mass477.038 Da
  • Monoisotopic mass476.223053 Da
  • ChemSpider ID11932651

More details:






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

Benzamide, N,N'-[(2-chlorophenyl)methylene]bis[4-(1,1-dimethylethyl)- [ACD/Index Name]
N,N'-[(2-Chlorophenyl)methylene]bis(4-tert-butylbenzamide)
N,N'-[(2-Chlorophenyl)methylene]bis[4-(2-methyl-2-propanyl)benzamide] [ACD/IUPAC Name]
N,N'-[(2-Chlorophényl)méthylène]bis[4-(2-méthyl-2-propanyl)benzamide] [French] [ACD/IUPAC Name]
N,N'-[(2-Chlorphenyl)methylen]bis[4-(2-methyl-2-propanyl)benzamid] [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 654.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 349.6±31.5 °C
Index of Refraction: 1.575
Molar Refractivity: 139.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 8.21
ACD/LogD (pH 5.5): 7.05
ACD/BCF (pH 5.5): 135313.61
ACD/KOC (pH 5.5): 163904.92
ACD/LogD (pH 7.4): 7.05
ACD/BCF (pH 7.4): 135311.22
ACD/KOC (pH 7.4): 163902.03
Polar Surface Area: 58 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 421.3±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) =  7.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-015  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  0.000281
       log Kow used: 7.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017426 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.133E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.67  (KowWin est)
  Log Kaw used:  -8.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3905
   Biowin2 (Non-Linear Model)     :   0.0209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4057  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0981  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2211
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9599
 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):  2.11E-010 Pa (1.58E-012 mm Hg)
  Log Koa (Koawin est  ): 16.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+004 
       Octanol/air (Koa) model:  4.39E+003 
   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 =  54.0976 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.373 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    :  2.553E+006
      Log Koc:  6.407 

 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 = 3.888 (BCF = 7719)
       log Kow used: 7.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.995E+007  hours   (8.312E+005 days)
    Half-Life from Model Lake : 2.176E+008  hours   (9.068E+006 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       0.0159          4.74         1000       
   Water     0.736           4.32e+003    1000       
   Soil      42.2            8.64e+003    1000       
   Sediment  57              3.89e+004    0          
     Persistence Time: 1.13e+004 hr




                    

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