- 5 of 5 defined stereocentres
(8S,11R,13S,14S,17R)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-17-(3-hydroxy-1-propyn-1-yl)-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one
C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(C#CCO)O)c5ccc(cc5)N(C)C
InChI=1S/C29H35NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h5-6,8-9,17,24-26,31,33H,7,10-13,15-16,18H2,1-3H3/t24-,25+,26-,28-,29+/m0/s1
ULLTWLWXPJPTQG-QYQUYBGJSA-N
CSID:114083, http://www.chemspider.com/Chemical-Structure.114083.html (accessed 14:13, Sep 21, 2023)
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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.19 (Adapted Stein & Brown method) Melting Pt (deg C): 250.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.18E-016 (Modified Grain method) Subcooled liquid VP: 1.47E-013 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): 0.3161 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.178 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alcohols Vinyl/Allyl Ketones Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.608E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -12.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.458 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1825 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5980 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6487 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0413 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6769 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): 1.96E-011 Pa (1.47E-013 mm Hg) Log Koa (Koawin est ): 16.458 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.53E+005 Octanol/air (Koa) model: 7.05E+003 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 = 509.5550 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.113 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 : 4980 Log Koc: 3.697 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 = 1.987 (BCF = 97.07) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 1.82E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.791E+010 hours (2.829E+009 days) Half-Life from Model Lake : 7.408E+011 hours (3.087E+010 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 0.000189 0.0183 1000 Water 6.06 4.32e+003 1000 Soil 87.9 8.64e+003 1000 Sediment 6.08 3.89e+004 0 Persistence Time: 4.66e+003 hr
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