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- 6 of 6 defined stereocentres
(6beta)-6-(5-Phenylpentyl)androsta-1,4-diene-3,17-dione
O=C\1\C=C/[C@]4(/C(=C/1)[C@H](CCCCCc2ccccc2)C[C@H]5[C@@H]3CCC(=O)[C@]3(CC[C@H]45)C)C
InChI=1S/C30H38O2/c1-29-17-15-23(31)20-27(29)22(12-8-4-7-11-21-9-5-3-6-10-21)19-24-25-13-14-28(32)30(25,2)18-16-26(24)29/h3,5-6,9-10,15,17,20,22,24-26H,4,7-8,11-14,16,18-19H2,1-2H3/t22-,24+,25+,26+,29-,30+/m1/s1
NKLXQVGUAXCIDY-INIXEJBKSA-N
CSID:9971565, http://www.chemspider.com/Chemical-Structure.9971565.html (accessed 18:38, Jun 3, 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) = 6.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.74 (Adapted Stein & Brown method) Melting Pt (deg C): 225.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.12E-011 (Modified Grain method) Subcooled liquid VP: 5.74E-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): 0.004274 log Kow used: 6.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00048876 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.75E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.462E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.63 (KowWin est) Log Kaw used: -6.629 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.259 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3711 Biowin2 (Non-Linear Model) : 0.0062 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7255 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8115 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1526 Biowin6 (MITI Non-Linear Model): 0.0115 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7149 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): 7.65E-007 Pa (5.74E-009 mm Hg) Log Koa (Koawin est ): 13.259 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.92 Octanol/air (Koa) model: 4.46 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.2452 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.561 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs 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 : 2.112E+006 Log Koc: 6.325 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 = 4.407 (BCF = 2.553e+004) log Kow used: 6.63 (estimated) Volatilization from Water: Henry LC: 5.75E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.113E+005 hours (8804 days) Half-Life from Model Lake : 2.305E+006 hours (9.605E+004 days) Removal In Wastewater Treatment: Total removal: 93.59 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.81 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 0.0107 2.72 1000 Water 0.944 4.32e+003 1000 Soil 43.2 8.64e+003 1000 Sediment 55.8 3.89e+004 0 Persistence Time: 1.05e+004 hr
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