ChemSpider 2D Image | N-[4-(2-Methyl-2-propanyl)benzyl]-4-phenoxybenzamide | C24H25NO2

N-[4-(2-Methyl-2-propanyl)benzyl]-4-phenoxybenzamide

  • Molecular FormulaC24H25NO2
  • Average mass359.461 Da
  • Monoisotopic mass359.188538 Da
  • ChemSpider ID2883263

More details:

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

Benzamide, N-[[4-(1,1-dimethylethyl)phenyl]methyl]-4-phenoxy- [ACD/Index Name]
N-[4-(2-Methyl-2-propanyl)benzyl]-4-phenoxybenzamid [German] [ACD/IUPAC Name]
N-[4-(2-Methyl-2-propanyl)benzyl]-4-phenoxybenzamide [ACD/IUPAC Name]
N-[4-(2-Méthyl-2-propanyl)benzyl]-4-phénoxybenzamide [French] [ACD/IUPAC Name]
329920-90-3 [RN]
MFCD01141011
N-(4-tert-butylbenzyl)-4-phenoxybenzamide
N-[(4-tert-butylphenyl)methyl]-4-phenoxybenzamide
N-{[4-(tert-butyl)phenyl]methyl}(4-phenoxyphenyl)carboxamide

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

A2661/0113443 [DBID]
EU-0086200 [DBID]
ZINC03616833 [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: 526.4±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.1±28.2 °C
Index of Refraction: 1.581
Molar Refractivity: 109.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.88
ACD/LogD (pH 5.5): 5.28
ACD/BCF (pH 5.5): 6064.55
ACD/KOC (pH 5.5): 17754.92
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 6064.55
ACD/KOC (pH 7.4): 17754.92
Polar Surface Area: 38 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 327.8±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) =  6.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.16E-011  (Modified Grain method)
    Subcooled liquid VP: 7.99E-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):  0.007265
       log Kow used: 6.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020885 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.010E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.88  (KowWin est)
  Log Kaw used:  -9.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8626
   Biowin2 (Non-Linear Model)     :   0.9488
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1023  (months      )
   Biowin4 (Primary Survey Model) :   3.4631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0846
   Biowin6 (MITI Non-Linear Model):   0.0230
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1565
 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):  1.07E-006 Pa (7.99E-009 mm Hg)
  Log Koa (Koawin est  ): 15.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82 
       Octanol/air (Koa) model:  2.05E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0495 E-12 cm3/molecule-sec
      Half-Life =     0.427 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.124 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.335E+005
      Log Koc:  5.523 

 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 = 4.596 (BCF = 3.942e+004)
       log Kow used: 6.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     5E+007  hours   (2.083E+006 days)
    Half-Life from Model Lake : 5.455E+008  hours   (2.273E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       0.00724         10.2         1000       
   Water     1.36            1.44e+003    1000       
   Soil      42.4            2.88e+003    1000       
   Sediment  56.2            1.3e+004     0          
     Persistence Time: 5.91e+003 hr

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