Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(17alpha,20E)-17-Hydroxy-21-iodopregna-4,6,20-trien-3-one
C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(/C=C/I)O)C
InChI=1S/C21H27IO2/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/h3-4,11-13,16-18,24H,5-10H2,1-2H3/b12-11+/t16-,17+,18+,19+,20+,21-/m1/s1
BTQDHLNPKIOWIW-TWQPTUMUSA-N
CSID:4943229, http://www.chemspider.com/Chemical-Structure.4943229.html (accessed 12:38, Apr 26, 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.36 (Adapted Stein & Brown method) Melting Pt (deg C): 194.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.58E-011 (Modified Grain method) Subcooled liquid VP: 2.77E-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): 0.7544 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.91106 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 : 4.17E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.502E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -7.768 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.308 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0061 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5716 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7328 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0839 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6870 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): 3.69E-007 Pa (2.77E-009 mm Hg) Log Koa (Koawin est ): 12.308 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.12 Octanol/air (Koa) model: 0.499 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 206.8605 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 208.8365 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.620 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.615 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 5.277250 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 5.289500 E-17 cm3/molecule-sec [Trans-] Half-Life = 5.212 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 5.200 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 = 2.797 (BCF = 627.3) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 4.17E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.94E+006 hours (1.225E+005 days) Half-Life from Model Lake : 3.207E+007 hours (1.336E+006 days) Removal In Wastewater Treatment: Total removal: 58.12 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.58 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 0.00881 1 1000 Water 5.46 4.32e+003 1000 Soil 85.4 8.64e+003 1000 Sediment 9.15 3.89e+004 0 Persistence Time: 5.07e+003 hr
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