ChemSpider 2D Image | N-(2-Chlorobenzyl)-2-phenylacetamide | C15H14ClNO

N-(2-Chlorobenzyl)-2-phenylacetamide

  • Molecular FormulaC15H14ClNO
  • Average mass259.731 Da
  • Monoisotopic mass259.076385 Da
  • ChemSpider ID271212

More details:






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

Benzeneacetamide, N-[(2-chlorophenyl)methyl]- [ACD/Index Name]
N-(2-Chlorbenzyl)-2-phenylacetamid [German] [ACD/IUPAC Name]
N-(2-Chlorobenzyl)-2-phenylacetamide [ACD/IUPAC Name]
N-(2-Chlorobenzyl)-2-phénylacétamide [French] [ACD/IUPAC Name]
446854-89-3 [RN]
N-(2-Chloro-benzyl)-2-phenyl-acetamide
N-[(2-chlorophenyl)methyl]-2-phenylacetamide

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

NSC204450 [DBID]
ZINC01739157 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 473.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 239.9±26.8 °C
Index of Refraction: 1.591
Molar Refractivity: 73.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 269.58
ACD/KOC (pH 5.5): 1912.05
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 269.59
ACD/KOC (pH 7.4): 1912.05
Polar Surface Area: 29 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 217.3±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.73E-008  (Modified Grain method)
    Subcooled liquid VP: 2.64E-006 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):  27.98
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.188E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -8.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8344
   Biowin2 (Non-Linear Model)     :   0.9147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3115  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4494  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0348
   Biowin6 (MITI Non-Linear Model):   0.0301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9039
 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):  0.000352 Pa (2.64E-006 mm Hg)
  Log Koa (Koawin est  ): 11.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00852 
       Octanol/air (Koa) model:  0.116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.235 
       Mackay model           :  0.405 
       Octanol/air (Koa) model:  0.902 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.5461 E-12 cm3/molecule-sec
      Half-Life =     0.646 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.32 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.201E+004
      Log Koc:  4.343 

 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 = 1.890 (BCF = 77.66)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.929E+006  hours   (3.304E+005 days)
    Half-Life from Model Lake :  8.65E+007  hours   (3.604E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.00123         15.5         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.618           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

Click to predict properties on the Chemicalize site