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17-(2-Methyl-1,3-dioxolan-2-yl)androst-5-en-3-ol
CC12CCC3C(C1CCC2C4(OCCO4)C)CC=C5C3(CCC(C5)O)C
InChI=1S/C23H36O3/c1-21-10-8-16(24)14-15(21)4-5-17-18-6-7-20(23(3)25-12-13-26-23)22(18,2)11-9-19(17)21/h4,16-20,24H,5-14H2,1-3H3
SPFIKHYEPDYDPC-UHFFFAOYSA-N
CSID:2029565, http://www.chemspider.com/Chemical-Structure.2029565.html (accessed 13:06, May 9, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.79 (Adapted Stein & Brown method) Melting Pt (deg C): 174.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.93E-010 (Modified Grain method) Subcooled liquid VP: 2.8E-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): 0.4293 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.4675 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.25E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.763E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -6.422 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.812 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5119 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9087 (months ) Biowin4 (Primary Survey Model) : 2.9772 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2734 Biowin6 (MITI Non-Linear Model): 0.0164 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8635 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): 3.73E-006 Pa (2.8E-008 mm Hg) Log Koa (Koawin est ): 11.812 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.804 Octanol/air (Koa) model: 0.159 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.967 Mackay model : 0.985 Octanol/air (Koa) model: 0.927 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.9568 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.965 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1418 Log Koc: 3.152 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 = 3.452 (BCF = 2834) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 9.25E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.202E+005 hours (5008 days) Half-Life from Model Lake : 1.311E+006 hours (5.464E+004 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 0.0202 1.27 1000 Water 6.04 1.44e+003 1000 Soil 52.2 2.88e+003 1000 Sediment 41.7 1.3e+004 0 Persistence Time: 2.8e+003 hr
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