ChemSpider 2D Image | MFCD02168943 | C25H27NO

MFCD02168943

  • Molecular FormulaC25H27NO
  • Average mass357.488 Da
  • Monoisotopic mass357.209259 Da
  • ChemSpider ID1699719

More details:






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

302909-53-1 [RN]
Benzamide, 4-(1,1-dimethylethyl)-N,N-bis(phenylmethyl)- [ACD/Index Name]
MFCD02168943
N,N-Dibenzyl-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N,N-Dibenzyl-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N,N-Dibenzyl-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
N,N-dibenzyl-4-tert-butylbenzamide
[4-(tert-butyl)phenyl]-N,N-bisbenzylcarboxamide
N,N-Dibenzyl-4-(tert-butyl)benzamide
N,N-Dibenzyl-4-tert-butyl-benzamide

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

ZINC02967083 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 529.1±49.0 °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: 240.5±21.0 °C
Index of Refraction: 1.588
Molar Refractivity: 112.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 5.46
ACD/BCF (pH 5.5): 8299.33
ACD/KOC (pH 5.5): 22225.00
ACD/LogD (pH 7.4): 5.46
ACD/BCF (pH 7.4): 8299.33
ACD/KOC (pH 7.4): 22225.00
Polar Surface Area: 20 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 332.8±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-009  (Modified Grain method)
    Subcooled liquid VP: 8.68E-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):  0.03776
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0031266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.781E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -8.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8597
   Biowin2 (Non-Linear Model)     :   0.9240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1868  (months      )
   Biowin4 (Primary Survey Model) :   3.3937  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1523
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2191
 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):  1.16E-005 Pa (8.68E-008 mm Hg)
  Log Koa (Koawin est  ): 14.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.259 
       Octanol/air (Koa) model:  37.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.904 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.7668 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.125E+006
      Log Koc:  6.051 

 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 = 3.961 (BCF = 9145)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.15E+006  hours   (2.563E+005 days)
    Half-Life from Model Lake : 6.709E+007  hours   (2.795E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       0.00591         6.98         1000       
   Water     2.32            1.44e+003    1000       
   Soil      48.6            2.88e+003    1000       
   Sediment  49.1            1.3e+004     0          
     Persistence Time: 5.16e+003 hr




                    

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