Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(17alpha,20Z)-17-Hydroxy-21-iodopregna-1,4,6,20-tetraen-3-one
O=C\1\C=C/[C@]4(C(=C/1)/C=C\[C@@H]2[C@@H]4CC[C@@]3([C@](O)(C=[C@H]I)CC[C@@H]23)C)C
InChI=1S/C21H25IO2/c1-19-8-5-15(23)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20,24)11-12-22/h3-5,8,11-13,16-18,24H,6-7,9-10H2,1-2H3/b12-11-/t16-,17+,18+,19+,20+,21-/m1/s1
DXNCZSYRYCLCRX-HSNNQIHWSA-N
CSID:8653558, http://www.chemspider.com/Chemical-Structure.8653558.html (accessed 09:27, Jun 14, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.88 (Adapted Stein & Brown method) Melting Pt (deg C): 195.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.05E-011 (Modified Grain method) Subcooled liquid VP: 2.5E-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): 1.185 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.77627 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.962E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -8.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.426 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0051 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5761 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7357 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1050 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5940 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): 3.33E-007 Pa (2.5E-009 mm Hg) Log Koa (Koawin est ): 12.426 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9 Octanol/air (Koa) model: 0.655 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.981 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.2985 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 110.2745 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.185 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.164 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 5.452250 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 5.464500 E-17 cm3/molecule-sec [Trans-] Half-Life = 5.045 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 5.033 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7684 Log Koc: 3.886 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 = 2.632 (BCF = 428.5) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 1.96E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.24E+006 hours (2.6E+005 days) Half-Life from Model Lake : 6.807E+007 hours (2.836E+006 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 0.0132 1.61 1000 Water 5.63 4.32e+003 1000 Soil 88.7 8.64e+003 1000 Sediment 5.64 3.89e+004 0 Persistence Time: 5.09e+003 hr
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