- 2 of 4 defined stereocentres
(13S,17R)-17-Hydroxy-13-methyl-17-propadienyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one
O=C4\C=C2/C(=C1/CC[C@@]3([C@](O)(/C=C=C)CCC3C1CC2)C)CC4
InChI=1S/C21H26O2/c1-3-10-21(23)12-9-19-18-6-4-14-13-15(22)5-7-16(14)17(18)8-11-20(19,21)2/h10,13,18-19,23H,1,4-9,11-12H2,2H3/t18?,19?,20-,21-/m0/s1
RBQWEDYROUFTDJ-JSRAGOMMSA-N
CSID:8623548, http://www.chemspider.com/Chemical-Structure.8623548.html (accessed 15:24, Apr 20, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.12 (Adapted Stein & Brown method) Melting Pt (deg C): 168.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-009 (Modified Grain method) Subcooled liquid VP: 7.11E-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): 11.96 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.915 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.48E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.094E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -6.847 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.897 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2387 Biowin2 (Non-Linear Model) : 0.0050 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0664 (months ) Biowin4 (Primary Survey Model) : 3.0707 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2494 Biowin6 (MITI Non-Linear Model): 0.0457 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4791 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): 9.48E-006 Pa (7.11E-008 mm Hg) Log Koa (Koawin est ): 10.897 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.316 Octanol/air (Koa) model: 0.0194 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.92 Mackay model : 0.962 Octanol/air (Koa) model: 0.608 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 306.3790 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.136 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1445.915649 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.141 Min Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2091 Log Koc: 3.320 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 = 2.420 (BCF = 263) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 3.48E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.964E+005 hours (1.235E+004 days) Half-Life from Model Lake : 3.234E+006 hours (1.347E+005 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 0.000534 0.0186 1000 Water 13.4 1.44e+003 1000 Soil 82.1 2.88e+003 1000 Sediment 4.53 1.3e+004 0 Persistence Time: 1.67e+003 hr
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