ChemSpider 2D Image | 6-tert-Butyl-2-(4-fluorobenzoyl)spiro[2.5]octane-1,1-dicarbonitrile | C21H23FN2O

6-tert-Butyl-2-(4-fluorobenzoyl)spiro[2.5]octane-1,1-dicarbonitrile

  • Molecular FormulaC21H23FN2O
  • Average mass338.418 Da
  • Monoisotopic mass338.179443 Da
  • ChemSpider ID2949382

More details:

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

2-(4-Fluorbenzoyl)-6-(2-methyl-2-propanyl)spiro[2.5]octan-1,1-dicarbonitril [German] [ACD/IUPAC Name]
2-(4-Fluorobenzoyl)-6-(2-methyl-2-propanyl)spiro[2.5]octane-1,1-dicarbonitrile [ACD/IUPAC Name]
2-(4-Fluorobenzoyl)-6-(2-méthyl-2-propanyl)spiro[2.5]octane-1,1-dicarbonitrile [French] [ACD/IUPAC Name]
6-tert-Butyl-2-(4-fluorobenzoyl)spiro[2.5]octane-1,1-dicarbonitrile
Spiro[2.5]octane-1,1-dicarbonitrile, 6-(1,1-dimethylethyl)-2-(4-fluorobenzoyl)- [ACD/Index Name]
(1R)-6-tert-butyl-1-(4-fluorobenzoyl)spiro[2.5]octane-2,2-dicarbonitrile
313062-67-8 [RN]
6-(tert-butyl)-2-[(4-fluorophenyl)carbonyl]spiro[2.5]octane-1,1-dicarbonitrile
6-tert-butyl-1-(4-fluorobenzoyl)spiro[2.5]octane-2,2-dicarbonitrile
6-tert-butyl-2-[(4-fluorophenyl)carbonyl]spiro[2.5]octane-1,1-dicarbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-777/11655064 [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: 516.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.1±30.1 °C
    Index of Refraction: 1.551
    Molar Refractivity: 92.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 4.44
    ACD/BCF (pH 5.5): 1400.56
    ACD/KOC (pH 5.5): 6219.02
    ACD/LogD (pH 7.4): 4.44
    ACD/BCF (pH 7.4): 1400.56
    ACD/KOC (pH 7.4): 6219.02
    Polar Surface Area: 65 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 48.1±5.0 dyne/cm
    Molar Volume: 289.2±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) =  6.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-008  (Modified Grain method)
    Subcooled liquid VP: 5.15E-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):  0.004455
       log Kow used: 6.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6368 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.65E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.030E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.96  (KowWin est)
  Log Kaw used:  -9.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1545
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2207  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7600  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3245
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5801
 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):  6.87E-005 Pa (5.15E-007 mm Hg)
  Log Koa (Koawin est  ): 16.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0437 
       Octanol/air (Koa) model:  6.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.612 
       Mackay model           :  0.778 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0346 E-12 cm3/molecule-sec
      Half-Life =     0.889 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.665 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.695 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.632E+004
      Log Koc:  4.883 

 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 = 3.823 (BCF = 6650)
       log Kow used: 6.96 (estimated)

 Volatilization from Water:
    Henry LC:  8.65E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.245E+008  hours   (5.188E+006 days)
    Half-Life from Model Lake : 1.358E+009  hours   (5.66E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       2.53e-005       21.3         1000       
   Water     0.666           4.32e+003    1000       
   Soil      53.6            8.64e+003    1000       
   Sediment  45.7            3.89e+004    0          
     Persistence Time: 1.47e+004 hr

    Click to predict properties on the Chemicalize site


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