Androst-5-ene-3,17-diol
CC12CCC3C(C1CCC2O)CC=C4C3(CCC(C4)O)C
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3
QADHLRWLCPCEKT-UHFFFAOYSA-N
CSID:194034, http://www.chemspider.com/Chemical-Structure.194034.html (accessed 10:26, Sep 22, 2023)
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) = 3.90 Log Kow (Exper. database match) = 3.55 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.62 (Adapted Stein & Brown method) Melting Pt (deg C): 143.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.62E-009 (Modified Grain method) Subcooled liquid VP: 1.22E-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): 12.97 log Kow used: 3.55 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 463.53 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.34E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.245E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (exp database) Log Kaw used: -4.586 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.136 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5589 Biowin2 (Non-Linear Model) : 0.0890 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4530 (weeks-months) Biowin4 (Primary Survey Model) : 3.3807 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5326 Biowin6 (MITI Non-Linear Model): 0.1492 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5624 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): 1.63E-005 Pa (1.22E-007 mm Hg) Log Koa (Koawin est ): 8.136 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.184 Octanol/air (Koa) model: 3.36E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.869 Mackay model : 0.937 Octanol/air (Koa) model: 0.00268 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.6508 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.038 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): 0.903 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 749.8 Log Koc: 2.875 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 = 2.033 (BCF = 108) log Kow used: 3.55 (expkow database) Volatilization from Water: Henry LC: 6.34E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1576 hours (65.65 days) Half-Life from Model Lake : 1.733E+004 hours (722.1 days) Removal In Wastewater Treatment: Total removal: 14.25 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.02 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0552 1.33 1000 Water 17.5 900 1000 Soil 81 1.8e+003 1000 Sediment 1.43 8.1e+003 0 Persistence Time: 1.09e+003 hr
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