InChI=1/C22H30O3/c1-13-11-19-17-6-5-15-12-16(24)7-9-20(15,3)18(17)8-10-21(19,4)22(13,25)14(2)23/h12,17-19,25H,1,5-11H2,2-4H3/t17-,18+,19+,20+,21+,22+/m1/s1

Inherent Properties, Identifiers and References

ChemSpider ID:	167305
Empirical Formula:	C₂₂H₃₀O₃
Molecular Weight:	342.4718
Nominal Mass:	342 Da
Average Mass:	342.4718 Da
Monoisotopic Mass:	342.219495 Da

Systematic Name:

17-hydroxy-16-methylidenepregn-4-ene-3,20-dione

SMILES:

O=C4\C=C2/[C@]([C@H]1CC[C@@]3([C@](O)(C(=C)\C[C@H]3[C@@H]1CC2)C(=O)C)C)(C)CC4 Copy

InChI:

InChI=1/C22H30O3/c1-13-11-19-17-6-5-15-12-16(24)7-9-20(15,3)18(17)8-10-21(19,4)22(13,25)14(2)23/h12,17-19,25H,1,5-11H2,2-4H3/t17-,18+,19+,20+,21+,22+/m1/s1 Copy

InChIKey:

CAHSRYQWSFJFGS-GUCLMQHLBW

Std. InChI:

InChI=1S/C22H30O3/c1-13-11-19-17-6-5-15-12-16(24)7-9-20(15,3)18(17)8-10-21(19,4)22(13,25)14(2)23/h12,17-19,25H,1,5-11H2,2-4H3/t17-,18+,19+,20+,21+,22+/m1/s1 Copy

Std. InChIKey:

CAHSRYQWSFJFGS-GUCLMQHLSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	3.27	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.27	ACD/LogD (pH 7.4):	3.27
ACD/BCF (pH 5.5):	180.49	ACD/BCF (pH 7.4):	180.49
ACD/KOC (pH 5.5):	1434.74	ACD/KOC (pH 7.4):	1434.72
#H bond acceptors:	3	#H bond donors:	1
#Freely Rotating Bonds:	2	Polar Surface Area:	43.37 Å²
Index of Refraction:	1.563	Molar Refractivity:	96.69 cm³
Molar Volume:	297.4 cm³	Polarizability:	38.33 10^-24cm³
Surface Tension:	45.5 dyne/cm	Density:	1.15 g/cm³
Flash Point:	267.4 °C	Enthalpy of Vaporization:	87.85 kJ/mol
Boiling Point:	495.2 °C at 760 mmHg	Vapour Pressure:	6.97E-12 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-010  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  23.15
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5107 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 :   1.18E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.935E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -6.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0464
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7610  (months      )
   Biowin4 (Primary Survey Model) :   2.8489  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3268
   Biowin6 (MITI Non-Linear Model):   0.0437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1314
 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):  2.6E-006 Pa (1.95E-008 mm Hg)
  Log Koa (Koawin est  ): 9.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15 
       Octanol/air (Koa) model:  0.00157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.1824 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.849 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  629.9
      Log Koc:  2.799 

 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 = 1.989 (BCF = 97.6)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.182E+004  hours   (3826 days)
    Half-Life from Model Lake : 1.002E+006  hours   (4.174E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.0393          1.49         1000       
   Water     14              1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  1.17            1.3e+004     0          
     Persistence Time: 1.67e+003 hr

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