Try beta.chemspider
- 5 of 5 defined stereocentres
(17alpha)-21-Chloro-3-methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17-ol
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#CCl)O)OC
InChI=1S/C21H25ClO2/c1-20-9-7-17-16-6-4-15(24-2)13-14(16)3-5-18(17)19(20)8-10-21(20,23)11-12-22/h4,6,13,17-19,23H,3,5,7-10H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1
JABONLHKIKMUIS-CRSSMBPESA-N
CSID:217363, http://www.chemspider.com/Chemical-Structure.217363.html (accessed 20:26, 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) = 4.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.76 (Adapted Stein & Brown method) Melting Pt (deg C): 176.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-009 (Modified Grain method) Subcooled liquid VP: 4.22E-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): 1.185 log Kow used: 4.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13156 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.15E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.366E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.99 (KowWin est) Log Kaw used: -6.770 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.760 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3454 Biowin2 (Non-Linear Model) : 0.0222 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6318 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8827 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1012 Biowin6 (MITI Non-Linear Model): 0.0111 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8388 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): 5.63E-006 Pa (4.22E-008 mm Hg) Log Koa (Koawin est ): 11.760 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.533 Octanol/air (Koa) model: 0.141 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.951 Mackay model : 0.977 Octanol/air (Koa) model: 0.919 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.0500 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.441 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.000429 E-17 cm3/molecule-sec Half-Life = 2671.325 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.863E+004 Log Koc: 4.587 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 = 3.140 (BCF = 1381) log Kow used: 4.99 (estimated) Volatilization from Water: Henry LC: 4.15E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.62E+005 hours (1.092E+004 days) Half-Life from Model Lake : 2.858E+006 hours (1.191E+005 days) Removal In Wastewater Treatment: Total removal: 77.38 percent Total biodegradation: 0.68 percent Total sludge adsorption: 76.71 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 0.0177 2.88 1000 Water 4.08 4.32e+003 1000 Soil 76.5 8.64e+003 1000 Sediment 19.4 3.89e+004 0 Persistence Time: 6.23e+003 hr
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