ChemSpider 2D Image | 1-(3-Hydroxy-8,8-dimethyl-5,6,7,8-tetrahydro-2-phenanthrenyl)ethanone | C18H20O2

1-(3-Hydroxy-8,8-dimethyl-5,6,7,8-tetrahydro-2-phenanthrenyl)ethanone

  • Molecular FormulaC18H20O2
  • Average mass268.350 Da
  • Monoisotopic mass268.146332 Da
  • ChemSpider ID115242

More details:

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

1-(3-Hydroxy-8,8-dimethyl-5,6,7,8-tetrahydro-2-phenanthrenyl)ethanon [German] [ACD/IUPAC Name]
1-(3-Hydroxy-8,8-dimethyl-5,6,7,8-tetrahydro-2-phenanthrenyl)ethanone [ACD/IUPAC Name]
1-(3-Hydroxy-8,8-diméthyl-5,6,7,8-tétrahydro-2-phénanthrényl)éthanone [French] [ACD/IUPAC Name]
1-(3-Hydroxy-8,8-dimethyl-5,6,7,8-tetrahydrophenanthren-2-yl)ethanone
Ethanone, 1-(5,6,7,8-tetrahydro-3-hydroxy-8,8-dimethyl-2-phenanthrenyl)- [ACD/Index Name]
1-(3-HYDROXY-8,8-DIMETHYL-5,6,7,8-TETRAHYDROPHENANTHREN-2-YL)ETHAN-1-ONE
1-(3-HYDROXY-8,8-DIMETHYL-6,7-DIHYDRO-5H-PHENANTHREN-2-YL)ETHANONE
124681-15-8 [RN]
12-Hydroxy-16-oxo-20-nor-5(10),6,8,11,13-abietapentaene
Ethanone,1-(5,6,7,8-tetrahydro-3-hydroxy-8,8-dimethyl-2-phenanthrenyl)-
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 416.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 177.6±19.9 °C
Index of Refraction: 1.604
Molar Refractivity: 82.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 7430.64
ACD/KOC (pH 5.5): 20533.67
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7408.98
ACD/KOC (pH 7.4): 20473.83
Polar Surface Area: 37 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 238.8±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-008  (Modified Grain method)
    Subcooled liquid VP: 1.32E-006 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):  0.5527
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.567 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-007  atm-m3/mole
   Group Method:   3.88E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.373E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -5.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6132
   Biowin2 (Non-Linear Model)     :   0.1835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3531  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2561  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1812
   Biowin6 (MITI Non-Linear Model):   0.0683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7916
 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):  0.000176 Pa (1.32E-006 mm Hg)
  Log Koa (Koawin est  ): 11.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  0.0274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.381 
       Mackay model           :  0.577 
       Octanol/air (Koa) model:  0.687 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.4678 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.955 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.479 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.361E+004
      Log Koc:  4.373 

 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 = 3.066 (BCF = 1164)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4591  hours   (191.3 days)
    Half-Life from Model Lake : 5.022E+004  hours   (2092 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       0.0343          1.91         1000       
   Water     4.14            900          1000       
   Soil      36.7            1.8e+003     1000       
   Sediment  59.2            8.1e+003     0          
     Persistence Time: 2.47e+003 hr

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