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ChemSpider ID: |
10047053
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Empirical Formula: |
C21H30O3
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Molecular Weight: |
330.4611
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Nominal Mass: |
330
Da
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Average Mass: |
330.4611
Da
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Monoisotopic Mass: |
330.219495
Da
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Systematic Name: |
(9beta)-17-hydroxypregn-4-ene-3,20-dione
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SMILES: |
O=C4\C=C2/[C@]([C@@H]1CC[C@@]3([C@@](O)(C(=O)C)CC[C@H]3[C@@H]1CC2)C)(C)CC4
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InChI: |
InChI=1/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17-,18+,19+,20+,21+/m1/s1
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InChIKey: |
DBPWSSGDRRHUNT-OFELHODLBI
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Std. InChI: |
InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17-,18+,19+,20+,21+/m1/s1
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Std. InChIKey: |
DBPWSSGDRRHUNT-OFELHODLSA-N
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Edit
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.08
Log Kow (Exper. database match) = 3.17
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 424.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 177.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.77E-010 (Modified Grain method)
MP (exp database): 222-223 deg C
Subcooled liquid VP: 3.54E-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): 51.54
log Kow used: 3.17 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 6.48 mg/L (27 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14.17 mg/L
Wat Sol (Exper. database match) = 6.48
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.01E-008 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.337E-012 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.17 (exp database)
Log Kaw used: -6.384 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.554
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0521
Biowin2 (Non-Linear Model) : 0.0004
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7876 (months )
Biowin4 (Primary Survey Model) : 2.8662 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3699
Biowin6 (MITI Non-Linear Model): 0.0717
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.1044
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): 4.72E-006 Pa (3.54E-008 mm Hg)
Log Koa (Koawin est ): 9.554
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.636
Octanol/air (Koa) model: 0.000879
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.958
Mackay model : 0.981
Octanol/air (Koa) model: 0.0657
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 102.8190 E-12 cm3/molecule-sec
Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.248 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 376.3
Log Koc: 2.576
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 = 1.741 (BCF = 55.07)
log Kow used: 3.17 (expkow database)
Volatilization from Water:
Henry LC: 1.01E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.054E+005 hours (4391 days)
Half-Life from Model Lake : 1.15E+006 hours (4.791E+004 days)
Removal In Wastewater Treatment:
Total removal: 7.42 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.29 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 0.0581 2.26 1000
Water 14.7 1.44e+003 1000
Soil 84.7 2.88e+003 1000
Sediment 0.554 1.3e+004 0
Persistence Time: 1.65e+003 hr
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