ChemSpider 2D Image | 3-(3,3-Diphenylpropyl)-3-azabicyclo[3.2.2]nonane | C23H29N

3-(3,3-Diphenylpropyl)-3-azabicyclo[3.2.2]nonane

  • Molecular FormulaC23H29N
  • Average mass319.483 Da
  • Monoisotopic mass319.230011 Da
  • ChemSpider ID18746

More details:

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

3-(3,3-Diphenylpropyl)-3-azabicyclo[3.2.2]nonan [German] [ACD/IUPAC Name]
3-(3,3-Diphenylpropyl)-3-azabicyclo[3.2.2]nonane [ACD/IUPAC Name]
3-(3,3-Diphénylpropyl)-3-azabicyclo[3.2.2]nonane [French] [ACD/IUPAC Name]
3-Azabicyclo[3.2.2]nonane, 3-(3,3-diphenylpropyl)- [ACD/Index Name]
3998-77-4 [RN]

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

NCGC00013992 [DBID]
NCI60_042126 [DBID]
NCIStruc1_001529 [DBID]
NCIStruc2_001503 [DBID]
NSC95501 [DBID]
NSC-95501 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 456.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 202.4±22.5 °C
Index of Refraction: 1.567
Molar Refractivity: 101.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.21
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 15.51
ACD/KOC (pH 5.5): 32.97
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 66.67
ACD/KOC (pH 7.4): 141.73
Polar Surface Area: 3 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 310.4±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-007  (Modified Grain method)
    Subcooled liquid VP: 4.24E-006 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):  0.6172
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.043136 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.628E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -4.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7010
   Biowin2 (Non-Linear Model)     :   0.6045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2075  (months      )
   Biowin4 (Primary Survey Model) :   3.0400  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0087
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4273
 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):  0.000565 Pa (4.24E-006 mm Hg)
  Log Koa (Koawin est  ): 10.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00531 
       Octanol/air (Koa) model:  0.0162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.161 
       Mackay model           :  0.298 
       Octanol/air (Koa) model:  0.564 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.9756 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.006 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.229 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.705E+006
      Log Koc:  6.569 

 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 = 3.981 (BCF = 9582)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2348  hours   (97.84 days)
    Half-Life from Model Lake : 2.577E+004  hours   (1074 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       0.0437          4.01         1000       
   Water     2.75            1.44e+003    1000       
   Soil      36.8            2.88e+003    1000       
   Sediment  60.4            1.3e+004     0          
     Persistence Time: 3.94e+003 hr

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