ChemSpider 2D Image | N-[(R)-(4-Methylphenyl)(phenyl)methyl]-2,2-diphenylacetamide | C28H25NO

N-[(R)-(4-Methylphenyl)(phenyl)methyl]-2,2-diphenylacetamide

  • Molecular FormulaC28H25NO
  • Average mass391.504 Da
  • Monoisotopic mass391.193604 Da
  • ChemSpider ID1481933

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Benzeneacetamide, N-[(R)-(4-methylphenyl)phenylmethyl]-α-phenyl- [ACD/Index Name]
N-[(R)-(4-Methylphenyl)(phenyl)methyl]-2,2-diphenylacetamid [German] [ACD/IUPAC Name]
N-[(R)-(4-Methylphenyl)(phenyl)methyl]-2,2-diphenylacetamide [ACD/IUPAC Name]
N-[(R)-(4-Méthylphényl)(phényl)méthyl]-2,2-diphénylacétamide [French] [ACD/IUPAC Name]

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

ZINC02315428 [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: 613.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 371.4±16.5 °C
Index of Refraction: 1.617
Molar Refractivity: 122.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 6.20
ACD/BCF (pH 5.5): 30570.56
ACD/KOC (pH 5.5): 56515.08
ACD/LogD (pH 7.4): 6.20
ACD/BCF (pH 7.4): 30570.56
ACD/KOC (pH 7.4): 56515.08
Polar Surface Area: 29 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 349.3±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) =  6.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-012  (Modified Grain method)
    Subcooled liquid VP: 5.12E-010 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):  0.009065
       log Kow used: 6.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0018861 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.228E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.54  (KowWin est)
  Log Kaw used:  -10.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2649
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1961  (months      )
   Biowin4 (Primary Survey Model) :   3.3659  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1479
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3105
 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):  6.83E-008 Pa (5.12E-010 mm Hg)
  Log Koa (Koawin est  ): 16.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.9 
       Octanol/air (Koa) model:  1.81E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0483 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.662 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    :  3.273E+007
      Log Koc:  7.515 

 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 = 4.332 (BCF = 2.149e+004)
       log Kow used: 6.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.007E+009  hours   (4.197E+007 days)
    Half-Life from Model Lake : 1.099E+010  hours   (4.579E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.49  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.71  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       0.00662         7.32         1000       
   Water     1.59            1.44e+003    1000       
   Soil      43.6            2.88e+003    1000       
   Sediment  54.8            1.3e+004     0          
     Persistence Time: 5.69e+003 hr

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