InChI=1/C22H32O2/c1-14(2)13-22(24)11-9-20-19-6-4-15-12-16(23)5-7-17(15)18(19)8-10-21(20,22)3/h12,17-20,24H,1,4-11,13H2,2-3H3/t17-,18+,19+,20-,21-,22+/m0/s1

Inherent Properties, Identifiers and References

ChemSpider ID:	219664
Empirical Formula:	C₂₂H₃₂O₂
Molecular Weight:	328.4883
Nominal Mass:	328 Da
Average Mass:	328.4883 Da
Monoisotopic Mass:	328.24023 Da

Systematic Name:

(8R,9S,10R,13S,14S,17R)-17-hydroxy-13-methyl-17-(2-methylprop-2-enyl)-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

SMILES:

O=C4\C=C3/[C@@H]([C@H]2CC[C@]1([C@@H](CC[C@@]1(O)CC(=C)\C)[C@@H]2CC3)C)CC4 Copy

InChI:

InChI=1/C22H32O2/c1-14(2)13-22(24)11-9-20-19-6-4-15-12-16(23)5-7-17(15)18(19)8-10-21(20,22)3/h12,17-20,24H,1,4-11,13H2,2-3H3/t17-,18+,19+,20-,21-,22+/m0/s1 Copy

InChIKey:

CKWGCYIEXSUBCE-REGVOWLABX

Std. InChI:

InChI=1S/C22H32O2/c1-14(2)13-22(24)11-9-20-19-6-4-15-12-16(23)5-7-17(15)18(19)8-10-21(20,22)3/h12,17-20,24H,1,4-11,13H2,2-3H3/t17-,18+,19+,20-,21-,22+/m0/s1 Copy

Std. InChIKey:

CKWGCYIEXSUBCE-REGVOWLASA-N

Patents

Articles

Names and Synonyms

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	4.75	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.555	Molar Refractivity:	96.54 cm³
Molar Volume:	300.7 cm³	Polarizability:	38.27 10^-24cm³
Surface Tension:	42.8 dyne/cm	Density:	1.09 g/cm³
Flash Point:	196.4 °C	Enthalpy of Vaporization:	83.32 kJ/mol
Boiling Point:	461.5 °C at 760 mmHg	Vapour Pressure:	1.85E-10 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-009  (Modified Grain method)
    Subcooled liquid VP: 6.53E-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):  2.815
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3805 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 :   7.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.130E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -6.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2301
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0265  (months      )
   Biowin4 (Primary Survey Model) :   3.0447  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2642
   Biowin6 (MITI Non-Linear Model):   0.0324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3803
 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):  8.71E-006 Pa (6.53E-008 mm Hg)
  Log Koa (Koawin est  ): 11.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.345 
       Octanol/air (Koa) model:  0.0378 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.926 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.752 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.4964 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.800 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7683
      Log Koc:  3.886 

 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 = 2.890 (BCF = 776.2)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.462E+005  hours   (6090 days)
    Half-Life from Model Lake : 1.595E+006  hours   (6.645E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.0237          1.07         1000       
   Water     10.7            1.44e+003    1000       
   Soil      74              2.88e+003    1000       
   Sediment  15.3            1.3e+004     0          
     Persistence Time: 1.98e+003 hr

SimBioSys LASSO