ChemSpider 2D Image | 8-(4-Fluorophenyl)-8-azaspiro[4.5]decane-7,9-dione | C15H16FNO2

8-(4-Fluorophenyl)-8-azaspiro[4.5]decane-7,9-dione

  • Molecular FormulaC15H16FNO2
  • Average mass261.291 Da
  • Monoisotopic mass261.116516 Da
  • ChemSpider ID2104203

More details:

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

8-(4-Fluorophenyl)-8-azaspiro[4.5]decane-7,9-dione [ACD/IUPAC Name]
8-(4-Fluorophényl)-8-azaspiro[4.5]décane-7,9-dione [French] [ACD/IUPAC Name]
8-(4-Fluorphenyl)-8-azaspiro[4.5]decan-7,9-dion [German] [ACD/IUPAC Name]
8-Azaspiro[4.5]decane-7,9-dione, 8-(4-fluorophenyl)- [ACD/Index Name]

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

ZINC03139106 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 478.7±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.3±24.0 °C
Index of Refraction: 1.581
Molar Refractivity: 68.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.20
ACD/KOC (pH 5.5): 506.97
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.20
ACD/KOC (pH 7.4): 506.97
Polar Surface Area: 37 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 205.9±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-008  (Modified Grain method)
    Subcooled liquid VP: 9.25E-007 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):  323.1
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.033 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.150E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -4.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3708
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0027  (months      )
   Biowin4 (Primary Survey Model) :   3.3308  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1710
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5999
 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):  0.000123 Pa (9.25E-007 mm Hg)
  Log Koa (Koawin est  ): 7.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0243 
       Octanol/air (Koa) model:  2.79E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.468 
       Mackay model           :  0.661 
       Octanol/air (Koa) model:  0.000223 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5317 E-12 cm3/molecule-sec
      Half-Life =     1.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.466 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.564 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1149
      Log Koc:  3.060 

 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 = 0.924 (BCF = 8.402)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3418  hours   (142.4 days)
    Half-Life from Model Lake : 3.743E+004  hours   (1559 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.454           26.9         1000       
   Water     24.6            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 1.41e+003 hr

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