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- Double-bond stereo
- 8 of 8 defined stereocentres
(3beta,5beta,14beta,20E)-21-Iodopregn-20-ene-3,14-diol
I[C@H]=C[C@@H]4[C@]3(CC[C@@H]2[C@@]1([C@@H](C[C@@H](O)CC1)CC[C@H]2[C@@]3(O)CC4)C)C
InChI=1S/C21H33IO2/c1-19-9-6-16(23)13-15(19)3-4-18-17(19)7-10-20(2)14(8-12-22)5-11-21(18,20)24/h8,12,14-18,23-24H,3-7,9-11,13H2,1-2H3/b12-8+/t14-,15-,16+,17+,18-,19+,20-,21+/m1/s1
KWYDNZPLCZEJRN-ACTWTWPESA-N
CSID:8702645, http://www.chemspider.com/Chemical-Structure.8702645.html (accessed 03:45, May 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) = 5.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.55 (Adapted Stein & Brown method) Melting Pt (deg C): 191.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-011 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 0.03433 log Kow used: 5.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.3326 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.492E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.47 (KowWin est) Log Kaw used: -5.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.854 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1429 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7407 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8757 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0070 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2229 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): 1.51E-007 Pa (1.13E-009 mm Hg) Log Koa (Koawin est ): 10.854 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.9 Octanol/air (Koa) model: 0.0175 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.584 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.3924 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 61.3684 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.161 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.091 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.079625 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.159250 E-17 cm3/molecule-sec [Trans-] Half-Life = 14.392 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 7.196 Days (at 7E11 mol/cm3) [Trans-isomer] 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 : 4162 Log Koc: 3.619 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 = 3.513 (BCF = 3260) log Kow used: 5.47 (estimated) Volatilization from Water: Henry LC: 1.01E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.222E+004 hours (509.3 days) Half-Life from Model Lake : 1.335E+005 hours (5563 days) Removal In Wastewater Treatment: Total removal: 87.89 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.15 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 0.0218 4.27 1000 Water 2.71 4.32e+003 1000 Soil 62 8.64e+003 1000 Sediment 35.2 3.89e+004 0 Persistence Time: 7.57e+003 hr
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