ChemSpider 2D Image | N-(4-tert-butylbenzyl)-2,2-diphenylacetamide | C25H27NO

N-(4-tert-butylbenzyl)-2,2-diphenylacetamide

  • Molecular FormulaC25H27NO
  • Average mass357.488 Da
  • Monoisotopic mass357.209259 Da
  • ChemSpider ID1664101

More details:

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

Benzeneacetamide, N-[[4-(1,1-dimethylethyl)phenyl]methyl]-α-phenyl- [ACD/Index Name]
N-(4-tert-butylbenzyl)-2,2-diphenylacetamide
N-[4-(2-Methyl-2-propanyl)benzyl]-2,2-diphenylacetamid [German] [ACD/IUPAC Name]
N-[4-(2-Methyl-2-propanyl)benzyl]-2,2-diphenylacetamide [ACD/IUPAC Name]
N-[4-(2-Méthyl-2-propanyl)benzyl]-2,2-diphénylacétamide [French] [ACD/IUPAC Name]
MFCD00361545 [MDL number]
N-[(4-tert-butylphenyl)methyl]-2,2-diphenylacetamide
N-{[4-(tert-butyl)phenyl]methyl}-2,2-diphenylacetamide

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

ZINC02872983 [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: 551.2±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 337.0±14.8 °C
Index of Refraction: 1.577
Molar Refractivity: 111.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 5.63
ACD/BCF (pH 5.5): 11093.77
ACD/KOC (pH 5.5): 27356.28
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 11093.77
ACD/KOC (pH 7.4): 27356.28
Polar Surface Area: 29 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 335.9±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) =  6.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-010  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  0.025
       log Kow used: 6.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.976E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.26  (KowWin est)
  Log Kaw used:  -8.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9144
   Biowin2 (Non-Linear Model)     :   0.9559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1120  (months      )
   Biowin4 (Primary Survey Model) :   3.3252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1063
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2931
 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):  1.65E-006 Pa (1.24E-008 mm Hg)
  Log Koa (Koawin est  ): 15.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81 
       Octanol/air (Koa) model:  327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.3506 E-12 cm3/molecule-sec
      Half-Life =     0.406 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.871 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.74E+006
      Log Koc:  6.573 

 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 = 4.123 (BCF = 1.326e+004)
       log Kow used: 6.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.314E+007  hours   (1.381E+006 days)
    Half-Life from Model Lake : 3.616E+008  hours   (1.507E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.99  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.22  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       0.00754         9.74         1000       
   Water     1.92            1.44e+003    1000       
   Soil      46              2.88e+003    1000       
   Sediment  52.1            1.3e+004     0          
     Persistence Time: 5.45e+003 hr

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