ChemSpider 2D Image | 4-Hydroxy-3-{[4-(2-methyl-2-propanyl)cyclohexyl]methyl}-1,2-naphthalenedione | C21H26O3

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

  • Molecular FormulaC21H26O3
  • Average mass326.429 Da
  • Monoisotopic mass326.188202 Da
  • ChemSpider ID64807

More details:

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

1,2-Naphthalenedione, 3-[[4-(1,1-dimethylethyl)cyclohexyl]methyl]-4-hydroxy- [ACD/Index Name]
4-Hydroxy-3-{[4-(2-méthyl-2-propanyl)cyclohexyl]méthyl}-1,2-naphtalènedione [French] [ACD/IUPAC Name]
4-Hydroxy-3-{[4-(2-methyl-2-propanyl)cyclohexyl]methyl}-1,2-naphthalenedione [ACD/IUPAC Name]
4-Hydroxy-3-{[4-(2-methyl-2-propanyl)cyclohexyl]methyl}-1,2-naphthalindion [German] [ACD/IUPAC Name]
1,4-Naphthalenedione, 2-((4-(1,1-dimethylethyl)cyclohexyl)methyl)-3-hydroxy-
2-((4-(1,1-Dimethylethyl)cyclohexyl)methyl)-3-hydroxy-1,4-naphthalenedione
2-((4-tert-Butylcyclohexyl)methyl)-3-hydroxy-1,4-naphthochinon
2-((4-tert-Butylcyclohexyl)methyl)-3-hydroxy-1,4-naphthoquinone
2-[[4-(1,1-Dimethylethyl)cyclohexyl]methyl]-3-hydroxy-1,4-naphthalenedione
3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 5566006 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 467.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 250.4±25.2 °C
Index of Refraction: 1.574
Molar Refractivity: 93.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 805.56
ACD/KOC (pH 5.5): 2119.33
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 13.90
ACD/KOC (pH 7.4): 36.56
Polar Surface Area: 54 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 281.8±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) =  6.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-011  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  0.03487
       log Kow used: 6.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016947 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 :   1.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.094E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (KowWin est)
  Log Kaw used:  -9.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5669
   Biowin2 (Non-Linear Model)     :   0.0969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3528  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1571
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3610
 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):  1.52E-007 Pa (1.14E-009 mm Hg)
  Log Koa (Koawin est  ): 15.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.7 
       Octanol/air (Koa) model:  857 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.8341 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.341 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  507.5
      Log Koc:  2.705 

 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 = 4.161 (BCF = 1.448e+004)
       log Kow used: 6.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.397E+007  hours   (3.082E+006 days)
    Half-Life from Model Lake :  8.07E+008  hours   (3.362E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.33  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       0.016           1.41         1000       
   Water     2.87            900          1000       
   Soil      36.4            1.8e+003     1000       
   Sediment  60.8            8.1e+003     0          
     Persistence Time: 2.99e+003 hr

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