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4-Chloro-17-hydroxypregn-4-en-20-yn-3-one
CC12CCC(=O)C(=C1CCC3C2CCC4(C3CCC4(C#C)O)C)Cl
InChI=1S/C21H27ClO2/c1-4-21(24)12-8-15-13-5-6-16-18(22)17(23)9-10-19(16,2)14(13)7-11-20(15,21)3/h1,13-15,24H,5-12H2,2-3H3
UMEVRCVFRPWGTD-UHFFFAOYSA-N
CSID:312270, http://www.chemspider.com/Chemical-Structure.312270.html (accessed 08:40, May 4, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.16 (Adapted Stein & Brown method) Melting Pt (deg C): 176.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-009 (Modified Grain method) Subcooled liquid VP: 4.11E-008 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): 9.135 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7971 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.54E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.546E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -7.645 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.575 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0740 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6005 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7641 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1978 Biowin6 (MITI Non-Linear Model): 0.0104 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5741 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): 5.48E-006 Pa (4.11E-008 mm Hg) Log Koa (Koawin est ): 11.575 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.547 Octanol/air (Koa) model: 0.0923 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.952 Mackay model : 0.978 Octanol/air (Koa) model: 0.881 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.2234 E-12 cm3/molecule-sec Half-Life = 0.205 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.458 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.165663 E-17 cm3/molecule-sec Half-Life = 6.918 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7032 Log Koc: 3.847 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 = 2.330 (BCF = 213.6) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 5.54E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.968E+006 hours (8.202E+004 days) Half-Life from Model Lake : 2.147E+007 hours (8.947E+005 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 0.0149 4.77 1000 Water 4.91 4.32e+003 1000 Soil 93.3 8.64e+003 1000 Sediment 1.75 3.89e+004 0 Persistence Time: 6.43e+003 hr
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