ChemSpider 2D Image | 3-(3-Fluoro-4-methyl-phenylamino)-5,5-dimethyl-cyclohex-2-enone | C15H18FNO

3-(3-Fluoro-4-methyl-phenylamino)-5,5-dimethyl-cyclohex-2-enone

  • Molecular FormulaC15H18FNO
  • Average mass247.308 Da
  • Monoisotopic mass247.137238 Da
  • ChemSpider ID631572

More details:

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

2-Cyclohexen-1-one, 3-[(3-fluoro-4-methylphenyl)amino]-5,5-dimethyl- [ACD/Index Name]
3-(3-Fluoro-4-methyl-phenylamino)-5,5-dimethyl-cyclohex-2-enone
3-[(3-Fluor-4-methylphenyl)amino]-5,5-dimethyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
3-[(3-Fluoro-4-methylphenyl)amino]-5,5-dimethyl-2-cyclohexen-1-one [ACD/IUPAC Name]
3-[(3-Fluoro-4-méthylphényl)amino]-5,5-diméthyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
3-(3-fluoro-4-methyl-anilino)-5,5-dimethyl-cyclohex-2-en-1-one
3-[(3-fluoro-4-methylphenyl)amino]-5,5-dimethylcyclohex-2-en-1-one

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

A2400/0101638 [DBID]
EU-0019176 [DBID]
ZINC00128566 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 341.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 160.5±27.9 °C
Index of Refraction: 1.562
Molar Refractivity: 70.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 342.89
ACD/KOC (pH 5.5): 2271.29
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 342.90
ACD/KOC (pH 7.4): 2271.30
Polar Surface Area: 29 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 218.1±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000202 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):  18.14
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.838 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.646E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -6.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5364
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8013  (months      )
   Biowin4 (Primary Survey Model) :   3.1518  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1340
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2986
 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):  0.0269 Pa (0.000202 mm Hg)
  Log Koa (Koawin est  ): 10.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000111 
       Octanol/air (Koa) model:  0.00436 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00401 
       Mackay model           :  0.00883 
       Octanol/air (Koa) model:  0.258 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.9098 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.117 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00642 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  826.1
      Log Koc:  2.917 

 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 = 2.122 (BCF = 132.5)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.428E+005  hours   (5948 days)
    Half-Life from Model Lake : 1.557E+006  hours   (6.489E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.0202          2.04         1000       
   Water     10.7            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  1.42            1.3e+004     0          
     Persistence Time: 2.27e+003 hr

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