Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(17alpha,20E)-21-(4-Methoxyphenyl)-19-norpregna-1(10),2,4,20-tetraene-3,17-diol
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(/C=C/c5ccc(cc5)OC)O)O
InChI=1S/C27H32O3/c1-26-14-12-23-22-10-6-20(28)17-19(22)5-9-24(23)25(26)13-16-27(26,29)15-11-18-3-7-21(30-2)8-4-18/h3-4,6-8,10-11,15,17,23-25,28-29H,5,9,12-14,16H2,1-2H3/b15-11+/t23-,24-,25+,26+,27+/m1/s1
CMHYUFRDMXRNOT-MMTIDCKJSA-N
CSID:10246198, http://www.chemspider.com/Chemical-Structure.10246198.html (accessed 08:51, Jul 18, 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) = 6.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.52 (Adapted Stein & Brown method) Melting Pt (deg C): 221.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.03E-013 (Modified Grain method) Subcooled liquid VP: 5.06E-011 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): 0.1071 log Kow used: 6.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.035213 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.003E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.46 (KowWin est) Log Kaw used: -11.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.745 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5441 Biowin2 (Non-Linear Model) : 0.1334 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7295 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9369 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0321 Biowin6 (MITI Non-Linear Model): 0.0105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2722 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): 6.75E-009 Pa (5.06E-011 mm Hg) Log Koa (Koawin est ): 17.745 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 445 Octanol/air (Koa) model: 1.36E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 195.4910 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 203.0910 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.657 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.632 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.365E+006 Log Koc: 6.135 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 = 4.275 (BCF = 1.884e+004) log Kow used: 6.46 (estimated) Volatilization from Water: Henry LC: 1.27E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.272E+009 hours (3.864E+008 days) Half-Life from Model Lake : 1.012E+011 hours (4.215E+009 days) Removal In Wastewater Treatment: Total removal: 93.38 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.60 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 0.00201 1.25 1000 Water 0.911 4.32e+003 1000 Soil 51.3 8.64e+003 1000 Sediment 47.8 3.89e+004 0 Persistence Time: 1.23e+004 hr
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