ChemSpider 2D Image | 3-[2-(4-Methoxy-phenyl)-ethylamino]-5,5-dimethyl-cyclohex-2-enone | C17H23NO2

3-[2-(4-Methoxy-phenyl)-ethylamino]-5,5-dimethyl-cyclohex-2-enone

  • Molecular FormulaC17H23NO2
  • Average mass273.370 Da
  • Monoisotopic mass273.172882 Da
  • ChemSpider ID679437

More details:

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

2-Cyclohexen-1-one, 3-[[2-(4-methoxyphenyl)ethyl]amino]-5,5-dimethyl- [ACD/Index Name]
3-[2-(4-Methoxy-phenyl)-ethylamino]-5,5-dimethyl-cyclohex-2-enone
3-{[2-(4-Methoxyphenyl)ethyl]amino}-5,5-dimethyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
3-{[2-(4-Methoxyphenyl)ethyl]amino}-5,5-dimethyl-2-cyclohexen-1-one [ACD/IUPAC Name]
3-{[2-(4-Méthoxyphényl)éthyl]amino}-5,5-diméthyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
3-{[2-(4-methoxyphenyl)ethyl]amino}-5,5-dimethylcyclohex-2-en-1-one
3-[2-(4-methoxyphenyl)ethylamino]-5,5-dimethylcyclohex-2-en-1-one
328084-58-8 [RN]

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

BAS 01095370 [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: 419.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 207.7±28.7 °C
    Index of Refraction: 1.545
    Molar Refractivity: 80.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 2.99
    ACD/BCF (pH 5.5): 92.69
    ACD/KOC (pH 5.5): 731.28
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 183.03
    ACD/KOC (pH 7.4): 1444.00
    Polar Surface Area: 38 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 41.0±5.0 dyne/cm
    Molar Volume: 255.7±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-006  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  343.4
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.183 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.812E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -8.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7807
   Biowin2 (Non-Linear Model)     :   0.7080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2519  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3295  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3862
   Biowin6 (MITI Non-Linear Model):   0.1480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5645
 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):  0.00335 Pa (2.51E-005 mm Hg)
  Log Koa (Koawin est  ): 11.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000896 
       Octanol/air (Koa) model:  0.0721 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0314 
       Mackay model           :  0.0669 
       Octanol/air (Koa) model:  0.852 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.1322 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.849 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): 0.0491 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3358
      Log Koc:  3.526 

 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 = 1.748 (BCF = 55.94)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.683E+006  hours   (3.201E+005 days)
    Half-Life from Model Lake : 8.381E+007  hours   (3.492E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.000974        1.59         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.423           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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