Try beta.chemspider
- 6 of 6 defined stereocentres
(11beta,17alpha)-20-Iodo-11-methoxy-19-norpregna-1,3,5(10),20-tetraene-3,17-diol
I/C(=C)[C@]3(O)CC[C@H]4[C@H]2[C@@H](c1ccc(O)cc1CC2)[C@@H](OC)C[C@]34C
InChI=1S/C21H27IO3/c1-12(22)21(24)9-8-17-16-6-4-13-10-14(23)5-7-15(13)19(16)18(25-3)11-20(17,21)2/h5,7,10,16-19,23-24H,1,4,6,8-9,11H2,2-3H3/t16-,17-,18-,19+,20-,21+/m0/s1
ZQCZKSNPFRFCBC-LEZSPFLNSA-N
CSID:8941445, http://www.chemspider.com/Chemical-Structure.8941445.html (accessed 18:16, May 7, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.98 (Adapted Stein & Brown method) Melting Pt (deg C): 202.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-011 (Modified Grain method) Subcooled liquid VP: 8.73E-010 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): 1.582 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1028 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Halides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.03E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.421E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -11.542 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.272 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0412 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6689 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7782 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3500 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1662 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): 1.16E-007 Pa (8.73E-010 mm Hg) Log Koa (Koawin est ): 16.272 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.8 Octanol/air (Koa) model: 4.59E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 148.7285 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.863 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.024500 E-17 cm3/molecule-sec Half-Life = 46.775 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.324E+004 Log Koc: 4.122 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 = 2.940 (BCF = 870.1) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 7.03E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.775E+010 hours (7.397E+008 days) Half-Life from Model Lake : 1.937E+011 hours (8.069E+009 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 0.000145 1.72 1000 Water 3.32 4.32e+003 1000 Soil 87.9 8.64e+003 1000 Sediment 8.74 3.89e+004 0 Persistence Time: 8.85e+003 hr
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