Try beta.chemspider
- 8 of 8 defined stereocentres
(3alpha,5beta,17beta)-Estrane-3,17-diol
C[C@]12CC[C@@H]3[C@H]4CC[C@H](C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2O)O
InChI=1S/C18H30O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-17,19-20H,2-10H2,1H3/t11-,12-,13+,14-,15-,16+,17+,18+/m1/s1
QNKATSBSLLYTMH-QPZWGXJQSA-N
CSID:224210, http://www.chemspider.com/Chemical-Structure.224210.html (accessed 00:57, Apr 25, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.25 (Adapted Stein & Brown method) Melting Pt (deg C): 133.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-008 (Modified Grain method) Subcooled liquid VP: 2.35E-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): 15.81 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 772.11 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.60E-007 atm-m3/mole Group Method: 2.03E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.426E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -4.726 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.256 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7485 Biowin2 (Non-Linear Model) : 0.3935 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6917 (weeks-months) Biowin4 (Primary Survey Model) : 3.5515 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5387 Biowin6 (MITI Non-Linear Model): 0.1343 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1162 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): 3.13E-005 Pa (2.35E-007 mm Hg) Log Koa (Koawin est ): 8.256 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0957 Octanol/air (Koa) model: 4.43E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.776 Mackay model : 0.885 Octanol/air (Koa) model: 0.00353 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.7451 E-12 cm3/molecule-sec Half-Life = 0.234 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.806 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.83 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 484.9 Log Koc: 2.686 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 = 2.018 (BCF = 104.3) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 4.6E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2126 hours (88.56 days) Half-Life from Model Lake : 2.333E+004 hours (972 days) Removal In Wastewater Treatment: Total removal: 13.75 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.179 5.61 1000 Water 16.5 900 1000 Soil 82.1 1.8e+003 1000 Sediment 1.28 8.1e+003 0 Persistence Time: 1.18e+003 hr
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