ChemSpider 2D Image | 4-Phenyl-1-azatricyclo[6.2.2.0~2,7~]dodecan-5-one | C17H21NO

4-Phenyl-1-azatricyclo[6.2.2.02,7]dodecan-5-one

  • Molecular FormulaC17H21NO
  • Average mass255.355 Da
  • Monoisotopic mass255.162308 Da
  • ChemSpider ID168425

More details:

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

2H-1,4-Ethanoquinolin-6(5H)-one, hexahydro-7-phenyl- [ACD/Index Name]
4-Phenyl-1-azatricyclo[6.2.2.02,7]dodecan-5-on [German] [ACD/IUPAC Name]
4-Phenyl-1-azatricyclo[6.2.2.02,7]dodecan-5-one [ACD/IUPAC Name]
4-Phényl-1-azatricyclo[6.2.2.02,7]dodécan-5-one [French] [ACD/IUPAC Name]
1-Aza-4-phenyltricyclo(6.2.2.0(2,7))dodecan-5-one
60375-43-1 [RN]
6637-16-7 [RN]

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

AF 14 [DBID]
AF-14 [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: 398.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 152.0±17.3 °C
Index of Refraction: 1.602
Molar Refractivity: 75.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.94
Polar Surface Area: 20 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 48.0±5.0 dyne/cm
Molar Volume: 220.1±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.01E-006  (Modified Grain method)
    Subcooled liquid VP: 5.43E-005 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):  2395
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  228.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.029E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -7.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6103
   Biowin2 (Non-Linear Model)     :   0.2855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3047  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1055  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1724
   Biowin6 (MITI Non-Linear Model):   0.0493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5727
 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):  0.00724 Pa (5.43E-005 mm Hg)
  Log Koa (Koawin est  ): 9.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000414 
       Octanol/air (Koa) model:  0.00132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0147 
       Mackay model           :  0.0321 
       Octanol/air (Koa) model:  0.0954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.3042 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0234 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9166
      Log Koc:  3.962 

 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 = 1.079 (BCF = 11.99)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.005E+006  hours   (4.187E+004 days)
    Half-Life from Model Lake : 1.096E+007  hours   (4.568E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       0.0078          3.05         1000       
   Water     18.5            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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