Try beta.chemspider
- 3 of 3 defined stereocentres
(8S,13S,14S)-13-Methyl-1,4,6,7,8,12,13,14,15,16-decahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17(2H)-one
C[C@]12CC=C3[C@H]([C@@H]1CCC2=O)CCC4=C3CCC5(C4)OCCO5
InChI=1S/C20H26O3/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h6,16-17H,2-5,7-12H2,1H3/t16-,17+,19+/m1/s1
XUOQKQRMICQUQC-AOIWGVFYSA-N
CSID:5429226, http://www.chemspider.com/Chemical-Structure.5429226.html (accessed 09:45, Apr 26, 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) = 4.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.05 (Adapted Stein & Brown method) Melting Pt (deg C): 162.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.16E-007 (Modified Grain method) Subcooled liquid VP: 1.59E-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): 2.382 log Kow used: 4.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.8071 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.12E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.070E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.25 (KowWin est) Log Kaw used: -5.774 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.024 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4579 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0403 (months ) Biowin4 (Primary Survey Model) : 3.0455 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2614 Biowin6 (MITI Non-Linear Model): 0.0483 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0131 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): 0.00212 Pa (1.59E-005 mm Hg) Log Koa (Koawin est ): 10.024 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00142 Octanol/air (Koa) model: 0.00259 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0486 Mackay model : 0.102 Octanol/air (Koa) model: 0.172 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 322.8233 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.856 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1000.000000 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.650 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0752 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 570.6 Log Koc: 2.756 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 = 2.571 (BCF = 372.2) log Kow used: 4.25 (estimated) Volatilization from Water: Henry LC: 4.12E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.52E+004 hours (1050 days) Half-Life from Model Lake : 2.751E+005 hours (1.146E+004 days) Removal In Wastewater Treatment: Total removal: 42.58 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.16 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 0.000742 0.0266 1000 Water 12.8 1.44e+003 1000 Soil 80.2 2.88e+003 1000 Sediment 7.03 1.3e+004 0 Persistence Time: 1.72e+003 hr
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