ChemSpider 2D Image | N,N-Dibenzyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide | C25H29NO2

N,N-Dibenzyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

  • Molecular FormulaC25H29NO2
  • Average mass375.503 Da
  • Monoisotopic mass375.219818 Da
  • ChemSpider ID2194913

More details:

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

Bicyclo[2.2.1]heptane-1-carboxamide, 4,7,7-trimethyl-3-oxo-N,N-bis(phenylmethyl)- [ACD/Index Name]
N,N-Dibenzyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-1-carboxamid [German] [ACD/IUPAC Name]
N,N-Dibenzyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide [ACD/IUPAC Name]
N,N-Dibenzyl-4,7,7-triméthyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide [French] [ACD/IUPAC Name]
385786-96-9 [RN]
N,N-bisbenzyl(4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptyl)carboxamide
N,N-dibenzyl-1,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-4-carboxamide

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

EU-0014501 [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: 535.0±49.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 223.2±22.2 °C
    Index of Refraction: 1.595
    Molar Refractivity: 110.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 661.31
    ACD/KOC (pH 5.5): 3634.51
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 661.31
    ACD/KOC (pH 7.4): 3634.51
    Polar Surface Area: 37 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 326.0±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-010  (Modified Grain method)
    Subcooled liquid VP: 4.07E-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):  0.1893
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25191 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-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.172E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -10.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4901
   Biowin2 (Non-Linear Model)     :   0.1602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7003  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0386  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0734
   Biowin6 (MITI Non-Linear Model):   0.0246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2577
 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):  5.43E-006 Pa (4.07E-008 mm Hg)
  Log Koa (Koawin est  ): 15.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.553 
       Octanol/air (Koa) model:  2.26E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.6973 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.154 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.444E+005
      Log Koc:  5.388 

 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 = 3.231 (BCF = 1702)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.397E+009  hours   (1.415E+008 days)
    Half-Life from Model Lake : 3.706E+010  hours   (1.544E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       1.45e-005       6.31         1000       
   Water     2.73            4.32e+003    1000       
   Soil      80.8            8.64e+003    1000       
   Sediment  16.5            3.89e+004    0          
     Persistence Time: 9.74e+003 hr

    Click to predict properties on the Chemicalize site


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