ChemSpider 2D Image | 4-Chloro-N-(8-methyl-8-aza-bicyclo[3.2.1]oct-2-en-3-yl)-N-phenethyl-benzamide | C23H25ClN2O

4-Chloro-N-(8-methyl-8-aza-bicyclo[3.2.1]oct-2-en-3-yl)-N-phenethyl-benzamide

  • Molecular FormulaC23H25ClN2O
  • Average mass380.910 Da
  • Monoisotopic mass380.165527 Da
  • ChemSpider ID2137394

More details:

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

4-Chlor-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(2-phenylethyl)benzamid [German] [ACD/IUPAC Name]
4-Chloro-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(2-phenylethyl)benzamide [ACD/IUPAC Name]
4-Chloro-N-(8-méthyl-8-azabicyclo[3.2.1]oct-2-én-3-yl)-N-(2-phényléthyl)benzamide [French] [ACD/IUPAC Name]
4-Chloro-N-(8-methyl-8-aza-bicyclo[3.2.1]oct-2-en-3-yl)-N-phenethyl-benzamide
Benzamide, 4-chloro-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(2-phenylethyl)- [ACD/Index Name]
4-CHLORO-N-(8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-EN-3-YL)-N-PHENETHYLBENZAMIDE
4-chloro-N-(8-methyl-8-azabicyclo[3.2.1]oct-3-en-3-yl)-N-phenethyl-benzamide;hydrochloride
4-CHLORO-N-{8-METHYL-8-AZABICYCLO[3.2.1]OCT-2-EN-3-YL}-N-(2-PHENYLETHYL)BENZAMIDE

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

BAS 01059652 [DBID]
ChemDiv1_019106 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 541.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.4±30.1 °C
Index of Refraction: 1.640
Molar Refractivity: 110.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 7.75
ACD/KOC (pH 5.5): 28.55
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 384.89
ACD/KOC (pH 7.4): 1417.91
Polar Surface Area: 24 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 307.2±5.0 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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-010  (Modified Grain method)
    Subcooled liquid VP: 4.15E-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):  0.758
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45663 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.042E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -10.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.957
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5714
   Biowin2 (Non-Linear Model)     :   0.1720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7889  (months      )
   Biowin4 (Primary Survey Model) :   2.9866  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2148
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3796
 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):  5.53E-006 Pa (4.15E-008 mm Hg)
  Log Koa (Koawin est  ): 14.957
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.542 
       Octanol/air (Koa) model:  222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.9887 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.061 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.962E+005
      Log Koc:  5.775 

 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 = 2.658 (BCF = 454.7)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.846E+009  hours   (7.692E+007 days)
    Half-Life from Model Lake : 2.014E+010  hours   (8.391E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       8.46e-005       1.35         1000       
   Water     7.97            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  5.67            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

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