Try beta.chemspider
- 5 of 5 defined stereocentres
(17alpha)-1-Methyl-19-norpregna-1,3,5(10)-trien-20-yne-3,17-diol
Cc1cc(cc2c1[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@]4(C#C)O)C)O
InChI=1S/C21H26O2/c1-4-21(23)10-8-18-16-6-5-14-12-15(22)11-13(2)19(14)17(16)7-9-20(18,21)3/h1,11-12,16-18,22-23H,5-10H2,2-3H3/t16-,17+,18+,20+,21+/m1/s1
DNVMUVXCXXCYEH-JOTVOLILSA-N
CSID:202558, http://www.chemspider.com/Chemical-Structure.202558.html (accessed 17:50, Apr 27, 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) = 4.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.81 (Adapted Stein & Brown method) Melting Pt (deg C): 176.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-009 (Modified Grain method) Subcooled liquid VP: 3.93E-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): 13.66 log Kow used: 4.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1338 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.76E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.140E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.66 (KowWin est) Log Kaw used: -9.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.106 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5117 Biowin2 (Non-Linear Model) : 0.0992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9207 (months ) Biowin4 (Primary Survey Model) : 2.9271 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1044 Biowin6 (MITI Non-Linear Model): 0.0287 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1182 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): 5.24E-006 Pa (3.93E-008 mm Hg) Log Koa (Koawin est ): 14.106 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.573 Octanol/air (Koa) model: 31.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.954 Mackay model : 0.979 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 225.5251 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.569 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.88E+004 Log Koc: 4.897 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 = 2.891 (BCF = 777.4) log Kow used: 4.66 (estimated) Volatilization from Water: Henry LC: 8.76E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.178E+008 hours (4.907E+006 days) Half-Life from Model Lake : 1.285E+009 hours (5.353E+007 days) Removal In Wastewater Treatment: Total removal: 64.10 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.52 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 0.00102 1.14 1000 Water 7.42 1.44e+003 1000 Soil 82 2.88e+003 1000 Sediment 10.6 1.3e+004 0 Persistence Time: 3.11e+003 hr
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