ChemSpider 2D Image | N-(2-Benzoyl-4-chlorophenyl)-2-methylpentanamide | C19H20ClNO2

N-(2-Benzoyl-4-chlorophenyl)-2-methylpentanamide

  • Molecular FormulaC19H20ClNO2
  • Average mass329.821 Da
  • Monoisotopic mass329.118256 Da
  • ChemSpider ID2160034

More details:

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

N-(2-Benzoyl-4-chlorophenyl)-2-methylpentanamide [ACD/IUPAC Name]
N-(2-Benzoyl-4-chlorophényl)-2-méthylpentanamide [French] [ACD/IUPAC Name]
N-(2-Benzoyl-4-chlorphenyl)-2-methylpentanamid [German] [ACD/IUPAC Name]
Pentanamide, N-(2-benzoyl-4-chlorophenyl)-2-methyl- [ACD/Index Name]
2-Methyl-pentanoic acid (2-benzoyl-4-chloro-phenyl)-amide
MFCD02039285
N-[4-chloro-2-(phenylcarbonyl)phenyl]-2-methylpentanamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 533.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 276.2±28.7 °C
Index of Refraction: 1.587
Molar Refractivity: 93.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.27
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3921.31
ACD/KOC (pH 5.5): 12994.87
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3921.31
ACD/KOC (pH 7.4): 12994.86
Polar Surface Area: 46 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 279.0±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.6E-010  (Modified Grain method)
    Subcooled liquid VP: 7.59E-008 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):  0.1496
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.785E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -9.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7532
   Biowin2 (Non-Linear Model)     :   0.5859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2090  (months      )
   Biowin4 (Primary Survey Model) :   3.3946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0962
   Biowin6 (MITI Non-Linear Model):   0.0233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3442
 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):  1.01E-005 Pa (7.59E-008 mm Hg)
  Log Koa (Koawin est  ): 15.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.296 
       Octanol/air (Koa) model:  416 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.915 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1988 E-12 cm3/molecule-sec
      Half-Life =     0.810 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4459
      Log Koc:  3.649 

 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 = 2.732 (BCF = 539.8)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.077E+008  hours   (8.653E+006 days)
    Half-Life from Model Lake : 2.266E+009  hours   (9.44E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       0.000266        19.4         1000       
   Water     3.85            1.44e+003    1000       
   Soil      59.9            2.88e+003    1000       
   Sediment  36.2            1.3e+004     0          
     Persistence Time: 4.39e+003 hr

Click to predict properties on the Chemicalize site


Advertisement