- 5 of 5 defined stereocentres
(8S,11R,13S,14S,17S)-17-Hydroxy-17-(3-methoxy-3-methyl-1-butyn-1-yl)-11-(3-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one
O=C5\C=C4/C(=C3/[C@@H](c1cccc(OC)c1)C[C@]2([C@@H](CC[C@]2(C#CC(OC)(C)C)O)[C@@H]3CC4)C)CC5
InChI=1S/C31H38O4/c1-29(2,35-5)15-16-31(33)14-13-27-25-11-9-21-17-22(32)10-12-24(21)28(25)26(19-30(27,31)3)20-7-6-8-23(18-20)34-4/h6-8,17-18,25-27,33H,9-14,19H2,1-5H3/t25-,26+,27-,30-,31+/m0/s1
RDSRBLXEEYSZPG-QLAZATLASA-N
CSID:8203451, http://www.chemspider.com/Chemical-Structure.8203451.html (accessed 15:56, Mar 29, 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) = 5.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.18 (Adapted Stein & Brown method) Melting Pt (deg C): 241.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-014 (Modified Grain method) Subcooled liquid VP: 2.25E-012 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): 0.0821 log Kow used: 5.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23479 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Propargyl Ethers Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.82E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.759E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.40 (KowWin est) Log Kaw used: -11.806 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.206 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1842 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3498 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6792 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0117 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3334 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): 3E-010 Pa (2.25E-012 mm Hg) Log Koa (Koawin est ): 17.206 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1E+004 Octanol/air (Koa) model: 3.94E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 357.2452 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.557 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1445.903687 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.001E+004 Log Koc: 4.778 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 = 3.459 (BCF = 2877) log Kow used: 5.40 (estimated) Volatilization from Water: Henry LC: 3.82E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.339E+010 hours (1.391E+009 days) Half-Life from Model Lake : 3.643E+011 hours (1.518E+010 days) Removal In Wastewater Treatment: Total removal: 86.88 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.15 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 0.000132 0.0185 1000 Water 3.12 4.32e+003 1000 Soil 61.6 8.64e+003 1000 Sediment 35.3 3.89e+004 0 Persistence Time: 6.75e+003 hr
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