Try beta.chemspider
- 7 of 7 defined stereocentres
(5alpha)-Pregna-1,20-dien-3-one
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C=C)CC[C@@H]4[C@@]3(C=CC(=O)C4)C
InChI=1S/C21H30O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h4,9,11,14-15,17-19H,1,5-8,10,12-13H2,2-3H3/t14-,15-,17-,18-,19-,20+,21-/m0/s1
JIFKGXKDITUDPD-PMJYHDSJSA-N
CSID:10213615, http://www.chemspider.com/Chemical-Structure.10213615.html (accessed 08:11, Jul 1, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 370.29 (Adapted Stein & Brown method) Melting Pt (deg C): 129.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.61E-006 (Modified Grain method) Subcooled liquid VP: 9.52E-005 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): 0.2777 log Kow used: 5.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11834 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 : 1.07E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.218E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.45 (KowWin est) Log Kaw used: -2.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.809 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2444 Biowin2 (Non-Linear Model) : 0.0059 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0929 (months ) Biowin4 (Primary Survey Model) : 3.0880 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3092 Biowin6 (MITI Non-Linear Model): 0.0366 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3939 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): 0.0127 Pa (9.52E-005 mm Hg) Log Koa (Koawin est ): 7.809 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000236 Octanol/air (Koa) model: 1.58E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00846 Mackay model : 0.0186 Octanol/air (Koa) model: 0.00126 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.5727 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.182 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.375000 E-17 cm3/molecule-sec Half-Life = 0.833 Days (at 7E11 mol/cm3) Half-Life = 20.003 Hrs Fraction sorbed to airborne particulates (phi): 0.0135 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.952E+004 Log Koc: 4.952 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 = 3.497 (BCF = 3137) log Kow used: 5.45 (estimated) Volatilization from Water: Henry LC: 0.000107 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 11.22 hours Half-Life from Model Lake : 267.2 hours (11.13 days) Removal In Wastewater Treatment: Total removal: 87.72 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.61 percent Total to Air: 0.37 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0493 2.11 1000 Water 5.01 1.44e+003 1000 Soil 56 2.88e+003 1000 Sediment 39 1.3e+004 0 Persistence Time: 2.47e+003 hr
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