InChI=1/C21H28O3/c1-12-10-18-16(15-5-4-14(23)11-17(12)15)6-8-20(3)19(18)7-9-21(20,24)13(2)22/h10-11,15-16,18-19,24H,4-9H2,1-3H3/t15-,16-,18-,19+,20+,21+/m1/s1

Inherent Properties, Identifiers and References

ChemSpider ID:	62024
Empirical Formula:	C₂₁H₂₈O₃
Molecular Weight:	328.4452
Nominal Mass:	328 Da
Average Mass:	328.4452 Da
Monoisotopic Mass:	328.203845 Da

Systematic Name:

(8S,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,13-dimethyl-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

SMILES:

O=C4\C=C3\C(=C/[C@@H]1[C@H](CC[C@@]2([C@@](O)(C(=O)C)CC[C@@H]12)C)[C@H]3CC4)C Copy

InChI:

InChI=1/C21H28O3/c1-12-10-18-16(15-5-4-14(23)11-17(12)15)6-8-20(3)19(18)7-9-21(20,24)13(2)22/h10-11,15-16,18-19,24H,4-9H2,1-3H3/t15-,16-,18-,19+,20+,21+/m1/s1 Copy

InChIKey:

KZUIYQJTUIACIG-YBZCJVABBM

Std. InChI:

InChI=1S/C21H28O3/c1-12-10-18-16(15-5-4-14(23)11-17(12)15)6-8-20(3)19(18)7-9-21(20,24)13(2)22/h10-11,15-16,18-19,24H,4-9H2,1-3H3/t15-,16-,18-,19+,20+,21+/m1/s1 Copy

Std. InChIKey:

KZUIYQJTUIACIG-YBZCJVABSA-N

Patents

Articles

Names and Synonyms

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	2.58	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.58	ACD/LogD (pH 7.4):	2.58
ACD/BCF (pH 5.5):	54.03	ACD/BCF (pH 7.4):	54.03
ACD/KOC (pH 5.5):	605.15	ACD/KOC (pH 7.4):	605.14
#H bond acceptors:	3	#H bond donors:	1
#Freely Rotating Bonds:	2	Polar Surface Area:	43.37 Å²
Index of Refraction:	1.573	Molar Refractivity:	92.17 cm³
Molar Volume:	279.4 cm³	Polarizability:	36.53 10^-24cm³
Surface Tension:	47.2 dyne/cm	Density:	1.17 g/cm³
Flash Point:	271.8 °C	Enthalpy of Vaporization:	88.85 kJ/mol
Boiling Point:	502.6 °C at 760 mmHg	Vapour Pressure:	3.32E-12 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-010  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  79.96
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.49 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 :   8.56E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.935E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -6.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2370
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0041  (months      )
   Biowin4 (Primary Survey Model) :   3.0225  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2874
   Biowin6 (MITI Non-Linear Model):   0.0300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5642
 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):  3E-006 Pa (2.25E-008 mm Hg)
  Log Koa (Koawin est  ): 9.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.00064 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.0487 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.2758 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.817 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   222.446243 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.419 Min
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  402.4
      Log Koc:  2.605 

 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 = 1.580 (BCF = 38)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  8.56E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.24E+005  hours   (5165 days)
    Half-Life from Model Lake : 1.352E+006  hours   (5.635E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.00351         0.11         1000       
   Water     16.5            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  0.376           1.3e+004     0          
     Persistence Time: 1.5e+003 hr

MeSH

SimBioSys LASSO