InChI=1/C18H22O3/c1-17-8-7-15-13(14(17)4-5-16(17)20)3-2-11-10-12(19)6-9-18(11,15)21/h6,9-10,13-15,21H,2-5,7-8H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	10593
Empirical Formula:	C₁₈H₂₂O₃
Molecular Weight:	286.3655
Nominal Mass:	286 Da
Average Mass:	286.3655 Da
Monoisotopic Mass:	286.156895 Da

Systematic Name:

10-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

SMILES:

O=C\1\C=C/C3(O)/C(=C/1)CCC4C2CCC(=O)C2(CCC34)C Copy

InChI:

InChI=1/C18H22O3/c1-17-8-7-15-13(14(17)4-5-16(17)20)3-2-11-10-12(19)6-9-18(11,15)21/h6,9-10,13-15,21H,2-5,7-8H2,1H3 Copy

InChIKey:

RVUDOXUDSXVAEV-UHFFFAOYAH

Std. InChI:

InChI=1S/C18H22O3/c1-17-8-7-15-13(14(17)4-5-16(17)20)3-2-11-10-12(19)6-9-18(11,15)21/h6,9-10,13-15,21H,2-5,7-8H2,1H3 Copy

Std. InChIKey:

RVUDOXUDSXVAEV-UHFFFAOYSA-N

Patents

Articles

Names and Synonyms

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	1.24	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.24	ACD/LogD (pH 7.4):	1.24
ACD/BCF (pH 5.5):	5.19	ACD/BCF (pH 7.4):	5.19
ACD/KOC (pH 5.5):	113.13	ACD/KOC (pH 7.4):	113.13
#H bond acceptors:	3	#H bond donors:	1
#Freely Rotating Bonds:	1	Polar Surface Area:	43.37 Å²
Index of Refraction:	1.597	Molar Refractivity:	78.53 cm³
Molar Volume:	230.3 cm³	Polarizability:	31.13 10^-24cm³
Surface Tension:	51.9 dyne/cm	Density:	1.24 g/cm³
Flash Point:	261.3 °C	Enthalpy of Vaporization:	86.49 kJ/mol
Boiling Point:	485.2 °C at 760 mmHg	Vapour Pressure:	1.89E-11 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-009  (Modified Grain method)
    Subcooled liquid VP: 9.02E-008 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):  1.503e+004
       log Kow used: 0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3439.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.872E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (KowWin est)
  Log Kaw used:  -10.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2570
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0971  (months      )
   Biowin4 (Primary Survey Model) :   3.0832  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4056
   Biowin6 (MITI Non-Linear Model):   0.1052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5180
 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):  1.2E-005 Pa (9.02E-008 mm Hg)
  Log Koa (Koawin est  ): 11.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.249 
       Octanol/air (Koa) model:  0.0491 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.9 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  0.797 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.3286 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.682 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.23
      Log Koc:  1.899 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.081E+009  hours   (8.673E+007 days)
    Half-Life from Model Lake : 2.271E+010  hours   (9.461E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.61e-005       2.9          1000       
   Water     46.8            1.44e+003    1000       
   Soil      53.1            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

SimBioSys LASSO