ChemSpider 2D Image | N-[2-(Benzyloxy)ethyl]-2-biphenylcarboxamide | C22H21NO2

N-[2-(Benzyloxy)ethyl]-2-biphenylcarboxamide

  • Molecular FormulaC22H21NO2
  • Average mass331.408 Da
  • Monoisotopic mass331.157227 Da
  • ChemSpider ID523611

More details:

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

[1,1'-Biphenyl]-2-carboxamide, N-[2-(phenylmethoxy)ethyl]- [ACD/Index Name]
N-[2-(Benzyloxy)ethyl]-2-biphenylcarboxamid [German] [ACD/IUPAC Name]
N-[2-(Benzyloxy)ethyl]-2-biphenylcarboxamide [ACD/IUPAC Name]
N-[2-(Benzyloxy)éthyl]-2-biphénylcarboxamide [French] [ACD/IUPAC Name]
2-phenyl-N-(2-phenylmethoxyethyl)benzamide
332412-48-3 [RN]
Biphenyl-2-carboxamide-N-(2-benzyloxyethyl)-
MFCD00374620
N-[2-(Benzyloxy)ethyl][1,1'-biphenyl]-2-carboxamide
N-[2-(benzyloxy)ethyl]-2-phenylbenzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1132/0052891 [DBID]
ZINC02870324 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 528.8±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 273.6±28.2 °C
Index of Refraction: 1.593
Molar Refractivity: 100.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1291.97
ACD/KOC (pH 5.5): 5869.93
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1291.97
ACD/KOC (pH 7.4): 5869.93
Polar Surface Area: 38 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 295.1±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-011  (Modified Grain method)
    Subcooled liquid VP: 6.91E-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):  1.396
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.81715 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.612E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -10.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7087
   Biowin2 (Non-Linear Model)     :   0.7618
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4479  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5751  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0125
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8441
 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):  9.21E-007 Pa (6.91E-009 mm Hg)
  Log Koa (Koawin est  ): 15.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26 
       Octanol/air (Koa) model:  322 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.9284 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.990 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.963E+004
      Log Koc:  4.598 

 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 = 2.689 (BCF = 488.7)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.277E+009  hours   (9.49E+007 days)
    Half-Life from Model Lake : 2.485E+010  hours   (1.035E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.000617        5.98         1000       
   Water     10.3            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  6.13            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

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