Try beta.chemspider
- 4 of 4 defined stereocentres
(17beta)-Estra-1,3,5(10),7-tetraene-3,17-diol
C[C@]12CC[C@@H]3c4ccc(cc4CC=C3[C@@H]1CC[C@@H]2O)O
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3/t14-,16+,17+,18+/m1/s1
NLLMJANWPUQQTA-UBDQQSCGSA-N
CSID:10128322, http://www.chemspider.com/Chemical-Structure.10128322.html (accessed 22:55, Jun 15, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.36 (Adapted Stein & Brown method) Melting Pt (deg C): 157.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.45E-009 (Modified Grain method) MP (exp database): 174.5 deg C Subcooled liquid VP: 1.93E-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): 113.6 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 67.072 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.78E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.707E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -8.811 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.671 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8188 Biowin2 (Non-Linear Model) : 0.6518 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4562 (weeks-months) Biowin4 (Primary Survey Model) : 3.3363 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2704 Biowin6 (MITI Non-Linear Model): 0.1039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3284 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): 2.57E-005 Pa (1.93E-007 mm Hg) Log Koa (Koawin est ): 12.671 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.117 Octanol/air (Koa) model: 1.15 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.808 Mackay model : 0.903 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.4104 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.603E+004 Log Koc: 4.205 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 = 2.270 (BCF = 186.4) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 3.78E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.547E+007 hours (1.061E+006 days) Half-Life from Model Lake : 2.778E+008 hours (1.158E+007 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 0.00219 0.424 1000 Water 11.9 900 1000 Soil 86.1 1.8e+003 1000 Sediment 2.01 8.1e+003 0 Persistence Time: 1.73e+003 hr
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