ChemSpider 2D Image | 3-Hydroxy-2-{(E)-[(4-methylphenyl)imino]methyl}-5-[4-(2-methyl-2-propanyl)phenyl]-2-cyclohexen-1-one | C24H27NO2

3-Hydroxy-2-{(E)-[(4-methylphenyl)imino]methyl}-5-[4-(2-methyl-2-propanyl)phenyl]-2-cyclohexen-1-one

  • Molecular FormulaC24H27NO2
  • Average mass361.477 Da
  • Monoisotopic mass361.204193 Da
  • ChemSpider ID11709384

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Cyclohexen-1-one, 5-[4-(1,1-dimethylethyl)phenyl]-3-hydroxy-2-[(E)-[(4-methylphenyl)imino]methyl]- [ACD/Index Name]
3-Hydroxy-2-{(E)-[(4-methylphenyl)imino]methyl}-5-[4-(2-methyl-2-propanyl)phenyl]-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
3-Hydroxy-2-{(E)-[(4-methylphenyl)imino]methyl}-5-[4-(2-methyl-2-propanyl)phenyl]-2-cyclohexen-1-one [ACD/IUPAC Name]
3-Hydroxy-2-{(E)-[(4-méthylphényl)imino]méthyl}-5-[4-(2-méthyl-2-propanyl)phényl]-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
(E)-4'-(tert-butyl)-5-hydroxy-4-((p-tolylimino)methyl)-1,6-dihydro-[1,1'-biphenyl]-3(2H)-one
5-(4-tert-Butyl-phenyl)-3-hydroxy-2-(p-tolylimino-methyl)-cyclohex-2-enone
5-(4-tert-butylphenyl)-3-hydroxy-2-{(E)-[(4-methylphenyl)imino]methyl}cyclohex-2-en-1-one
669755-35-5 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 514.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 265.1±30.1 °C
    Index of Refraction: 1.572
    Molar Refractivity: 110.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.16
    ACD/LogD (pH 5.5): 3.56
    ACD/BCF (pH 5.5): 90.78
    ACD/KOC (pH 5.5): 215.64
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 5.18
    ACD/KOC (pH 7.4): 12.30
    Polar Surface Area: 50 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 38.4±7.0 dyne/cm
    Molar Volume: 334.4±7.0 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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-012  (Modified Grain method)
    Subcooled liquid VP: 1.36E-010 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):  0.08483
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010851 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.242E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -8.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6664
   Biowin2 (Non-Linear Model)     :   0.1162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1760  (months      )
   Biowin4 (Primary Survey Model) :   3.1429  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0707
   Biowin6 (MITI Non-Linear Model):   0.0239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6184
 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):  1.81E-008 Pa (1.36E-010 mm Hg)
  Log Koa (Koawin est  ): 14.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  165 
       Octanol/air (Koa) model:  58.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.1680 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.034 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.25E+004
      Log Koc:  4.628 

 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 = 3.622 (BCF = 4192)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.682E+007  hours   (1.118E+006 days)
    Half-Life from Model Lake : 2.926E+008  hours   (1.219E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       0.0185          1.33         1000       
   Water     4.68            1.44e+003    1000       
   Soil      46              2.88e+003    1000       
   Sediment  49.3            1.3e+004     0          
     Persistence Time: 3.18e+003 hr

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