Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(11beta,17alpha,20E)-21-Chloro-11-methoxy-19-norpregna-1,3,5(10),20-tetraene-3,17-diol
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@]2(/C=C/Cl)O)CCC4=C3C=CC(=C4)O)OC
InChI=1S/C21H27ClO3/c1-20-12-18(25-2)19-15-6-4-14(23)11-13(15)3-5-16(19)17(20)7-8-21(20,24)9-10-22/h4,6,9-11,16-19,23-24H,3,5,7-8,12H2,1-2H3/b10-9+/t16-,17-,18-,19+,20-,21+/m0/s1
WYSGEJWYPOTZIV-JBCZNIOISA-N
CSID:9007814, http://www.chemspider.com/Chemical-Structure.9007814.html (accessed 11:39, May 21, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.41 (Adapted Stein & Brown method) Melting Pt (deg C): 188.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-010 (Modified Grain method) Subcooled liquid VP: 6.79E-009 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): 14.38 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.411 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 : 4.02E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.383E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -10.784 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.054 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0267 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6978 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8096 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0768 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1809 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): 9.05E-007 Pa (6.79E-009 mm Hg) Log Koa (Koawin est ): 15.054 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.31 Octanol/air (Koa) model: 278 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.2085 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 148.8045 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.872 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.863 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.012513 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.025025 E-17 cm3/molecule-sec [Trans-] Half-Life = 91.588 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 45.794 Days (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.528E+004 Log Koc: 4.184 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 = 2.588 (BCF = 386.9) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 4.02E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.774E+009 hours (1.156E+008 days) Half-Life from Model Lake : 3.027E+010 hours (1.261E+009 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 0.000108 1.74 1000 Water 3.81 4.32e+003 1000 Soil 92.9 8.64e+003 1000 Sediment 3.29 3.89e+004 0 Persistence Time: 8.3e+003 hr
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