- 5 of 5 defined stereocentres
(8S,11R,13S,14S,17S)-17-Hydroxy-11-{4-[isopropyl(methyl)amino]phenyl}-13-methyl-17-(1-propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
CC#C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)c5ccc(cc5)N(C)C(C)C)C)O
InChI=1S/C31H39NO2/c1-6-16-31(34)17-15-28-26-13-9-22-18-24(33)12-14-25(22)29(26)27(19-30(28,31)4)21-7-10-23(11-8-21)32(5)20(2)3/h7-8,10-11,18,20,26-28,34H,9,12-15,17,19H2,1-5H3/t26-,27+,28-,30-,31-/m0/s1
LOIYXTZQBQVHSF-PABOLRIOSA-N
CSID:2342997, http://www.chemspider.com/Chemical-Structure.2342997.html (accessed 15:54, 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) = 6.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.95 (Adapted Stein & Brown method) Melting Pt (deg C): 237.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.05E-014 (Modified Grain method) Subcooled liquid VP: 4.06E-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): 0.005543 log Kow used: 6.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16069 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.76E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.227E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.30 (KowWin est) Log Kaw used: -10.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.746 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0180 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4114 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5018 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3376 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1606 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): 5.41E-010 Pa (4.06E-012 mm Hg) Log Koa (Koawin est ): 16.746 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.54E+003 Octanol/air (Koa) model: 1.37E+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 = 499.7537 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.410 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 : 2.722E+005 Log Koc: 5.435 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 = 4.152 (BCF = 1.418e+004) log Kow used: 6.30 (estimated) Volatilization from Water: Henry LC: 8.76E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.43E+009 hours (5.958E+007 days) Half-Life from Model Lake : 1.56E+010 hours (6.499E+008 days) Removal In Wastewater Treatment: Total removal: 93.09 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.31 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 9.23e-005 0.0183 1000 Water 1.21 4.32e+003 1000 Soil 43.5 8.64e+003 1000 Sediment 55.3 3.89e+004 0 Persistence Time: 9.54e+003 hr
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