ChemSpider 2D Image | N-[4-(1,3-Benzoxazol-2-yl)benzyl]-2,2-diphenylacetamide | C28H22N2O2

N-[4-(1,3-Benzoxazol-2-yl)benzyl]-2,2-diphenylacetamide

  • Molecular FormulaC28H22N2O2
  • Average mass418.487 Da
  • Monoisotopic mass418.168121 Da
  • ChemSpider ID1675645

More details:

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

Benzeneacetamide, N-[[4-(2-benzoxazolyl)phenyl]methyl]-α-phenyl- [ACD/Index Name]
N-[4-(1,3-Benzoxazol-2-yl)benzyl]-2,2-diphenylacetamid [German] [ACD/IUPAC Name]
N-[4-(1,3-Benzoxazol-2-yl)benzyl]-2,2-diphenylacetamide [ACD/IUPAC Name]
N-[4-(1,3-Benzoxazol-2-yl)benzyl]-2,2-diphénylacétamide [French] [ACD/IUPAC Name]
N-(4-Benzooxazol-2-yl-benzyl)-2,2-diphenyl-acetamide

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

ZINC02887349 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 639.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 340.5±31.5 °C
Index of Refraction: 1.650
Molar Refractivity: 125.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 5.70
ACD/BCF (pH 5.5): 12758.77
ACD/KOC (pH 5.5): 30235.85
ACD/LogD (pH 7.4): 5.70
ACD/BCF (pH 7.4): 12759.17
ACD/KOC (pH 7.4): 30236.81
Polar Surface Area: 55 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 344.7±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) =  5.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-014  (Modified Grain method)
    Subcooled liquid VP: 9.89E-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):  0.02404
       log Kow used: 5.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0058411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.986E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.84  (KowWin est)
  Log Kaw used:  -14.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0693
   Biowin2 (Non-Linear Model)     :   0.9808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1893  (months      )
   Biowin4 (Primary Survey Model) :   3.3906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3238
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1019
 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):  1.32E-009 Pa (9.89E-012 mm Hg)
  Log Koa (Koawin est  ): 20.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E+003 
       Octanol/air (Koa) model:  3.3E+007 
   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 =  39.7983 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.225 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    :  1.192E+008
      Log Koc:  8.076 

 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 = 3.799 (BCF = 6299)
       log Kow used: 5.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.506E+012  hours   (3.961E+011 days)
    Half-Life from Model Lake : 1.037E+014  hours   (4.321E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              91.33  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.57  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       6.07e-005       6.45         1000       
   Water     2.83            1.44e+003    1000       
   Soil      53.2            2.88e+003    1000       
   Sediment  44              1.3e+004     0          
     Persistence Time: 4.95e+003 hr

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