ChemSpider 2D Image | 4-Hydroxy-3-[4-(2-methyl-2-propanyl)cyclohexyl]-1,2-naphthalenedione | C20H24O3

4-Hydroxy-3-[4-(2-methyl-2-propanyl)cyclohexyl]-1,2-naphthalenedione

  • Molecular FormulaC20H24O3
  • Average mass312.403 Da
  • Monoisotopic mass312.172546 Da
  • ChemSpider ID129475

More details:






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

1,2-Naphthalenedione, 3-[4-(1,1-dimethylethyl)cyclohexyl]-4-hydroxy- [ACD/Index Name]
4-Hydroxy-3-[4-(2-méthyl-2-propanyl)cyclohexyl]-1,2-naphtalènedione [French] [ACD/IUPAC Name]
4-Hydroxy-3-[4-(2-methyl-2-propanyl)cyclohexyl]-1,2-naphthalenedione [ACD/IUPAC Name]
4-Hydroxy-3-[4-(2-methyl-2-propanyl)cyclohexyl]-1,2-naphthalindion [German] [ACD/IUPAC Name]
1,4-Naphthalenedione, 2-(4-(1,1-dimethylethyl)cyclohexyl)-3-hydroxy-
1,4-Naphthalenedione, 2-(4-(1,1-dimethylethyl)cyclohexyl)-3-hydroxy-, trans-
2-(4-(1,1-Dimethylethyl)cyclohexyl)-3-hydroxy-1,4-naphthalenedione
2-(4'-t-Butylcyclohexyl)-3-hydroxy-1,4-naphthoquinone
86790-29-6 [RN]
94015-46-0 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 454.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 242.7±25.2 °C
Index of Refraction: 1.590
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 435.63
ACD/KOC (pH 5.5): 1364.90
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 7.51
ACD/KOC (pH 7.4): 23.55
Polar Surface Area: 54 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 261.9±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-011  (Modified Grain method)
    Subcooled liquid VP: 2.56E-009 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):  0.1109
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.055852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.731E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -9.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5736
   Biowin2 (Non-Linear Model)     :   0.1158
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4566  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1494
   Biowin6 (MITI Non-Linear Model):   0.0206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3870
 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):  3.41E-007 Pa (2.56E-009 mm Hg)
  Log Koa (Koawin est  ): 15.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79 
       Octanol/air (Koa) model:  371 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0102 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.421 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280.9
      Log Koc:  2.449 

 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 = 3.782 (BCF = 6060)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.671E+007  hours   (4.03E+006 days)
    Half-Life from Model Lake : 1.055E+009  hours   (4.396E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  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       0.0117          1.42         1000       
   Water     4.36            900          1000       
   Soil      46.7            1.8e+003     1000       
   Sediment  48.9            8.1e+003     0          
     Persistence Time: 2.73e+003 hr




                    

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