ChemSpider 2D Image | N,N-diethyl-4-((8-phenethyl-8-azabicyclo(3.2.1)oct-3-ylidene)phenylmethyl)benzamide | C33H38N2O

N,N-diethyl-4-((8-phenethyl-8-azabicyclo(3.2.1)oct-3-ylidene)phenylmethyl)benzamide

  • Molecular FormulaC33H38N2O
  • Average mass478.668 Da
  • Monoisotopic mass478.298401 Da
  • ChemSpider ID8381463

More details:

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

Benzamide, N,N-diethyl-4-[phenyl[8-(2-phenylethyl)-8-azabicyclo[3.2.1]oct-3-ylidene]methyl]- [ACD/Index Name]
N,N-diethyl-4-((8-phenethyl-8-azabicyclo(3.2.1)oct-3-ylidene)phenylmethyl)benzamide
N,N-Diethyl-4-{phenyl[8-(2-phenylethyl)-8-azabicyclo[3.2.1]oct-3-yliden]methyl}benzamid [German] [ACD/IUPAC Name]
N,N-Diethyl-4-{phenyl[8-(2-phenylethyl)-8-azabicyclo[3.2.1]oct-3-ylidene]methyl}benzamide [ACD/IUPAC Name]
N,N-Diéthyl-4-{phényl[8-(2-phényléthyl)-8-azabicyclo[3.2.1]oct-3-ylidène]méthyl}benzamide [French] [ACD/IUPAC Name]
CHEMBL362331
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL362331/
N,N-Diethyl-4-[(8-phenethyl-8-aza-bicyclo[3.2.1]oct-3-ylidene)-phenyl-methyl]-benzamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 648.5±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 262.3±20.5 °C
Index of Refraction: 1.601
Molar Refractivity: 149.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 21.57
ACD/KOC (pH 5.5): 41.36
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 37.92
ACD/KOC (pH 7.4): 72.71
Polar Surface Area: 24 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 434.8±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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-013  (Modified Grain method)
    Subcooled liquid VP: 6.31E-011 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):  0.002889
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00075244 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.641E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  -11.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8354
   Biowin2 (Non-Linear Model)     :   0.7016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8015  (months      )
   Biowin4 (Primary Survey Model) :   3.0158  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3579
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3104
 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):  8.41E-009 Pa (6.31E-011 mm Hg)
  Log Koa (Koawin est  ): 18.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  357 
       Octanol/air (Koa) model:  7.08E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.2204 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.648 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   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    :  1.583E+008
      Log Koc:  8.200 

 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 = 4.287 (BCF = 1.934e+004)
       log Kow used: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.004E+010  hours   (2.085E+009 days)
    Half-Life from Model Lake : 5.459E+011  hours   (2.274E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.41  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.63  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       0.000239        0.0253       1000       
   Water     1.93            1.44e+003    1000       
   Soil      34.3            2.88e+003    1000       
   Sediment  63.7            1.3e+004     0          
     Persistence Time: 4.48e+003 hr

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