InChI=1/C21H32O3/c1-13(22)16-6-7-17-15-5-4-14-12-21(23,24)11-10-19(14,2)18(15)8-9-20(16,17)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20+/m0/s1

Inherent Properties, Identifiers and References

ChemSpider ID:	2297510
Empirical Formula:	C₂₁H₃₂O₃
Molecular Weight:	332.477
Nominal Mass:	332 Da
Average Mass:	332.477 Da
Monoisotopic Mass:	332.235145 Da

Systematic Name:

3,3-dihydroxypregn-5-en-20-one

SMILES:

O=C(C)[C@@H]2[C@]1(CC[C@H]3[C@H]([C@@H]1CC2)C/C=C4\[C@@]3(CCC(O)(O)C4)C)C Copy

InChI:

InChI=1/C21H32O3/c1-13(22)16-6-7-17-15-5-4-14-12-21(23,24)11-10-19(14,2)18(15)8-9-20(16,17)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20+/m0/s1 Copy

InChIKey:

RIVRCOOSXOIPAH-DWIKVQACBE

Std. InChI:

InChI=1S/C21H32O3/c1-13(22)16-6-7-17-15-5-4-14-12-21(23,24)11-10-19(14,2)18(15)8-9-20(16,17)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20+/m0/s1 Copy

Std. InChIKey:

RIVRCOOSXOIPAH-DWIKVQACSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	3.46	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.46	ACD/LogD (pH 7.4):	3.46
ACD/BCF (pH 5.5):	252.39	ACD/BCF (pH 7.4):	252.39
ACD/KOC (pH 5.5):	1823.94	ACD/KOC (pH 7.4):	1823.93
#H bond acceptors:	3	#H bond donors:	2
#Freely Rotating Bonds:	3	Polar Surface Area:	35.53 Å²
Index of Refraction:	1.567	Molar Refractivity:	93.91 cm³
Molar Volume:	287.1 cm³	Polarizability:	37.23 10^-24cm³
Surface Tension:	48.3 dyne/cm	Density:	1.15 g/cm³
Flash Point:	258.2 °C	Enthalpy of Vaporization:	85.78 kJ/mol
Boiling Point:	479.9 °C at 760 mmHg	Vapour Pressure:	3.16E-11 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-010  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  1.385
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  865.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.346E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -7.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0443
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8056  (months      )
   Biowin4 (Primary Survey Model) :   2.8855  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2586
   Biowin6 (MITI Non-Linear Model):   0.0271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6730
 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):  2.12E-006 Pa (1.59E-008 mm Hg)
  Log Koa (Koawin est  ): 12.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  0.354 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.6305 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.110 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  189.7
      Log Koc:  2.278 

 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 = 2.686 (BCF = 485.8)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.506E+006  hours   (1.044E+005 days)
    Half-Life from Model Lake : 2.734E+007  hours   (1.139E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.0268          1.39         1000       
   Water     11.1            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  8.66            1.3e+004     0          
     Persistence Time: 2e+003 hr

SimBioSys LASSO