ChemSpider 2D Image | 2-{[(3,3-Diphenylpropyl)amino]methylene}-5,5-dimethyl-1,3-cyclohexanedione | C24H27NO2

2-{[(3,3-Diphenylpropyl)amino]methylene}-5,5-dimethyl-1,3-cyclohexanedione

  • Molecular FormulaC24H27NO2
  • Average mass361.477 Da
  • Monoisotopic mass361.204193 Da
  • ChemSpider ID1276125

More details:

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

1,3-Cyclohexanedione, 2-[[(3,3-diphenylpropyl)amino]methylene]-5,5-dimethyl- [ACD/Index Name]
2-[(3,3-Diphenyl-propylamino)-methylene]-5,5-dimethyl-cyclohexane-1,3-dione
2-{[(3,3-Diphenylpropyl)amino]methylen}-5,5-dimethyl-1,3-cyclohexandion [German] [ACD/IUPAC Name]
2-{[(3,3-Diphenylpropyl)amino]methylene}-5,5-dimethyl-1,3-cyclohexanedione [ACD/IUPAC Name]
2-{[(3,3-Diphénylpropyl)amino]méthylène}-5,5-diméthyl-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
2-{[(3,3-Diphenylpropyl)amino]methylene}-5,5-dimethylcyclohexane-1,3-dione
2-[(3,3-diphenylpropylamino)methylidene]-5,5-dimethylcyclohexane-1,3-dione
2-{[(3,3-diphenylpropyl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione
375832-31-8 [RN]

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

BAS 02927138 [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: 524.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 158.5±30.3 °C
    Index of Refraction: 1.599
    Molar Refractivity: 109.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 4.56
    ACD/BCF (pH 5.5): 1721.02
    ACD/KOC (pH 5.5): 7202.98
    ACD/LogD (pH 7.4): 4.56
    ACD/BCF (pH 7.4): 1724.61
    ACD/KOC (pH 7.4): 7218.02
    Polar Surface Area: 46 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 321.4±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.39E-010  (Modified Grain method)
    Subcooled liquid VP: 4.73E-008 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):  22.96
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32496 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 :   6.19E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.117E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -11.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8699
   Biowin2 (Non-Linear Model)     :   0.6298
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1369  (months      )
   Biowin4 (Primary Survey Model) :   3.1128  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1908
   Biowin6 (MITI Non-Linear Model):   0.0368
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1247
 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):  6.31E-006 Pa (4.73E-008 mm Hg)
  Log Koa (Koawin est  ): 15.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.476 
       Octanol/air (Koa) model:  865 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.0264 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.980 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.905E+004
      Log Koc:  4.771 

 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 = 2.338 (BCF = 217.8)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.798E+010  hours   (7.493E+008 days)
    Half-Life from Model Lake : 1.962E+011  hours   (8.174E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       7.74e-006       1.94         1000       
   Water     8.55            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.27            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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