Try beta.chemspider
1-[10,13-Dimethyl-17-(6-methyl-2-heptanyl)hexadecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-2-yl]ethanone
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CC(C5(C4)OCCO5)C(=O)C)C)C
InChI=1S/C31H52O3/c1-20(2)8-7-9-21(3)25-12-13-26-24-11-10-23-18-31(33-16-17-34-31)28(22(4)32)19-30(23,6)27(24)14-15-29(25,26)5/h20-21,23-28H,7-19H2,1-6H3
CSGPPACKYFYUOT-UHFFFAOYSA-N
CSID:2671200, http://www.chemspider.com/Chemical-Structure.2671200.html (accessed 16:22, Apr 23, 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) = 8.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.64 (Adapted Stein & Brown method) Melting Pt (deg C): 205.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-009 (Modified Grain method) Subcooled liquid VP: 2E-007 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): 4.174e-005 log Kow used: 8.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0011739 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.97E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.666E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.68 (KowWin est) Log Kaw used: -4.436 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.116 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7172 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4783 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6636 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0495 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7676 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): 2.67E-005 Pa (2E-007 mm Hg) Log Koa (Koawin est ): 13.116 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.112 Octanol/air (Koa) model: 3.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.803 Mackay model : 0.9 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.1458 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.246 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.851 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.574E+005 Log Koc: 5.411 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 = 2.515 (BCF = 327.5) log Kow used: 8.68 (estimated) Volatilization from Water: Henry LC: 8.97E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1421 hours (59.23 days) Half-Life from Model Lake : 1.569E+004 hours (653.7 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0156 4.49 1000 Water 0.723 4.32e+003 1000 Soil 41.6 8.64e+003 1000 Sediment 57.7 3.89e+004 0 Persistence Time: 1.12e+004 hr
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