Try beta.chemspider
- 5 of 5 defined stereocentres
(17alpha)-3-(Cyclopentyloxy)-19-norpregna-1(10),2,4-trien-20-yn-17-ol
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)OC5CCCC5
InChI=1S/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1
PWZUUYSISTUNDW-VAFBSOEGSA-N
CSID:8694, http://www.chemspider.com/Chemical-Structure.8694.html (accessed 15:54, Apr 23, 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) = 6.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.55 (Adapted Stein & Brown method) Melting Pt (deg C): 189.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.1E-010 (Modified Grain method) MP (exp database): 107.5 deg C Subcooled liquid VP: 5.86E-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): 0.05023 log Kow used: 6.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0079393 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.18E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.690E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.46 (KowWin est) Log Kaw used: -6.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.057 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4474 Biowin2 (Non-Linear Model) : 0.0987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7615 (months ) Biowin4 (Primary Survey Model) : 2.9550 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1326 Biowin6 (MITI Non-Linear Model): 0.0261 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1851 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): 7.81E-007 Pa (5.86E-009 mm Hg) Log Koa (Koawin est ): 13.057 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.84 Octanol/air (Koa) model: 2.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.6262 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.227 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.477E+005 Log Koc: 5.394 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 = 4.271 (BCF = 1.865e+004) log Kow used: 6.46 (estimated) Volatilization from Water: Henry LC: 6.18E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.809E+005 hours (7537 days) Half-Life from Model Lake : 1.973E+006 hours (8.223E+004 days) Removal In Wastewater Treatment: Total removal: 93.38 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.60 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 0.022 2.45 1000 Water 1.95 1.44e+003 1000 Soil 34.6 2.88e+003 1000 Sediment 63.4 1.3e+004 0 Persistence Time: 4.48e+003 hr
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