Try beta.chemspider
- 5 of 5 defined stereocentres
(17beta)-3,17-Bis(methoxymethoxy)estra-1(10),2,4-trien-2-ol
O(C)COc1cc3c(cc1O)[C@H]2CC[C@@]4([C@@H](OCOC)CC[C@H]4[C@@H]2CC3)C
InChI=1S/C22H32O5/c1-22-9-8-15-16(18(22)6-7-21(22)27-13-25-3)5-4-14-10-20(26-12-24-2)19(23)11-17(14)15/h10-11,15-16,18,21,23H,4-9,12-13H2,1-3H3/t15-,16+,18-,21-,22-/m0/s1
XXXVHIQGIYOGRK-HIFDQRORSA-N
CSID:8698981, http://www.chemspider.com/Chemical-Structure.8698981.html (accessed 10:51, May 8, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.40 (Adapted Stein & Brown method) Melting Pt (deg C): 189.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-009 (Modified Grain method) Subcooled liquid VP: 7.95E-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): 1.834 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9346 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.73E-013 atm-m3/mole Group Method: 2.62E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.079E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -10.714 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.654 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3006 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9776 (months ) Biowin4 (Primary Survey Model) : 3.1016 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1106 Biowin6 (MITI Non-Linear Model): 0.0126 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0736 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): 1.06E-005 Pa (7.95E-008 mm Hg) Log Koa (Koawin est ): 14.654 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.283 Octanol/air (Koa) model: 111 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.911 Mackay model : 0.958 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.6398 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.073 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1387 Log Koc: 3.142 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 = 2.336 (BCF = 216.9) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 4.73E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.402E+009 hours (1.001E+008 days) Half-Life from Model Lake : 2.62E+010 hours (1.092E+009 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 3.34e-005 2.15 1000 Water 8.57 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 2.22 1.3e+004 0 Persistence Time: 2.91e+003 hr
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