Try beta.chemspider
- 1 of 6 defined stereocentres
(11beta)-11-{5-[Methyl(3-phenylpropyl)amino]pentyl}estra-1,3,5(10)-triene-3,17-diol
Oc1cc4c(cc1)C3[C@H](CC2(C(CCC2O)C3CC4)C)CCCCCN(CCCc5ccccc5)C
InChI=1S/C33H47NO2/c1-33-23-26(13-7-4-8-20-34(2)21-9-12-24-10-5-3-6-11-24)32-28-17-15-27(35)22-25(28)14-16-29(32)30(33)18-19-31(33)36/h3,5-6,10-11,15,17,22,26,29-32,35-36H,4,7-9,12-14,16,18-21,23H2,1-2H3/t26-,29?,30?,31?,32?,33?/m0/s1
XHBYTZDOSFPGHW-NGQJZMGASA-N
CSID:8132815, http://www.chemspider.com/Chemical-Structure.8132815.html (accessed 00:49, Jul 7, 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) = 8.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.98 (Adapted Stein & Brown method) Melting Pt (deg C): 255.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.03E-016 (Modified Grain method) Subcooled liquid VP: 2.63E-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): 0.003075 log Kow used: 8.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00076619 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-014 atm-m3/mole Group Method: 1.23E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.683E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.22 (KowWin est) Log Kaw used: -12.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.583 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6918 Biowin2 (Non-Linear Model) : 0.0883 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6638 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6682 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1167 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5292 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): 3.51E-011 Pa (2.63E-013 mm Hg) Log Koa (Koawin est ): 20.583 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.56E+004 Octanol/air (Koa) model: 9.4E+007 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 = 226.6182 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.566 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.027E+008 Log Koc: 8.012 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 = 1.637 (BCF = 43.37) log Kow used: 8.22 (estimated) Volatilization from Water: Henry LC: 1.23E-016 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.053E+013 hours (4.389E+011 days) Half-Life from Model Lake : 1.149E+014 hours (4.788E+012 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.000578 1.13 1000 Water 0.609 4.32e+003 1000 Soil 51.1 8.64e+003 1000 Sediment 48.3 3.89e+004 0 Persistence Time: 1.43e+004 hr
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