Try beta.chemspider
- Double-bond stereo
- 3 of 7 defined stereocentres
(8xi,9xi,10xi,11beta,14xi,17alpha,20E)-17-Hydroxy-21-iodo-3-oxo-19-norpregna-4,20-diene-11-carbonitrile
O=C4\C=C2/C(C1[C@@H](C#N)C[C@@]3([C@](O)(C=[C@H]I)CCC3C1CC2)C)CC4
InChI=1S/C21H26INO2/c1-20-11-14(12-23)19-16-5-3-15(24)10-13(16)2-4-17(19)18(20)6-7-21(20,25)8-9-22/h8-10,14,16-19,25H,2-7,11H2,1H3/b9-8+/t14-,16?,17?,18?,19?,20+,21-/m1/s1
VTDYLXZSSMGCIK-ZPQYDIAZSA-N
CSID:8044107, http://www.chemspider.com/Chemical-Structure.8044107.html (accessed 03:43, Apr 30, 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.15 (Adapted Stein & Brown method) Melting Pt (deg C): 216.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.82E-013 (Modified Grain method) Subcooled liquid VP: 9.8E-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): 1.325 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.436 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 : 1.82E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.953E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -11.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.378 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4786 Biowin2 (Non-Linear Model) : 0.0656 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6726 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8022 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0867 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1673 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): 1.31E-008 Pa (9.8E-011 mm Hg) Log Koa (Koawin est ): 14.378 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 230 Octanol/air (Koa) model: 58.6 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 = 119.2198 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 121.1958 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.077 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.059 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 7.406000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 7.418250 E-17 cm3/molecule-sec [Trans-] Half-Life = 3.714 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 3.708 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 3009 Log Koc: 3.478 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 = 1.804 (BCF = 63.71) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 1.82E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.834E+009 hours (2.848E+008 days) Half-Life from Model Lake : 7.456E+010 hours (3.107E+009 days) Removal In Wastewater Treatment: Total removal: 8.47 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 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 0.00346 1.36 1000 Water 6.18 4.32e+003 1000 Soil 93.5 8.64e+003 1000 Sediment 0.337 3.89e+004 0 Persistence Time: 6.07e+003 hr
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