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Search term: FWRAUZJFURIEHP-UHFFFAOYAV
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Inherent Properties, Identifiers and References
ChemSpider ID: 3460490
Empirical Formula: C20H30O2
Molecular Weight: 302.451
Nominal Mass: 302 Da
Average Mass: 302.451 Da
Monoisotopic Mass: 302.22458 Da
Systematic Name: 17-ethyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodeca​hydrocyclopenta[a]phenanthren-3-one
SMILES: O=C4CCC\1=C(\CCC2C/1CCC3(C2CCC3(O)CC)C)C4
InChI: InChI=1/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)​16(17)8-10-19(18,20)2/h16-18,22H,3-12H2,1-2H3
InChIKey: FWRAUZJFURIEHP-UHFFFAOYAV
Std. InChI: InChI=1S/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13​)16(17)8-10-19(18,20)2/h16-18,22H,3-12H2,1-2H3
Std. InChIKey: FWRAUZJFURIEHP-UHFFFAOYSA-N
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(Details...) ACD/Labs Predicted Properties
ACD/LogP: 4.22 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 4.22 ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 5.5): 943.34 ACD/BCF (pH 7.4): 943.34
ACD/KOC (pH 5.5): 4686.7 ACD/KOC (pH 7.4): 4686.7
#H bond acceptors: 2 #H bond donors: 1
#Freely Rotating Bonds: 2 Polar Surface Area: 26.3 Å2
Index of Refraction: 1.555 Molar Refractivity: 87.53 cm3
Molar Volume: 272.4 cm3 Polarizability: 34.7 10-24cm3
Surface Tension: 44 dyne/cm Density: 1.11 g/cm3
Flash Point: 188.4 °C Enthalpy of Vaporization: 80.71 kJ/mol
Boiling Point: 441.9 °C at 760 mmHg Vapour Pressure: 1.15E-09 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.79E-009  (Modified Grain method)
    Subcooled liquid VP: 2.04E-007 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):  8.411
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7709 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.632E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -6.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2425
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0841  (months      )
   Biowin4 (Primary Survey Model) :   3.0823  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3304
   Biowin6 (MITI Non-Linear Model):   0.0858
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3192
 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):  2.72E-005 Pa (2.04E-007 mm Hg)
  Log Koa (Koawin est  ): 10.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.0112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.799 
       Mackay model           :  0.898 
       Octanol/air (Koa) model:  0.474 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.1703 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.936 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.849 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2694
      Log Koc:  3.430 

 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 = 2.600 (BCF = 398)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.791E+004  hours   (4080 days)
    Half-Life from Model Lake : 1.068E+006  hours   (4.451E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.00548         0.204        1000       
   Water     12.6            1.44e+003    1000       
   Soil      79.9            2.88e+003    1000       
   Sediment  7.57            1.3e+004     0          
     Persistence Time: 1.75e+003 hr