- 5 of 5 defined stereocentres
(17beta)-17-Hydroxyestra-1,3,5(10)-trien-3-yl 2-aminobenzoate
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)OC(=O)c5ccccc5N
InChI=1S/C25H29NO3/c1-25-13-12-18-17-9-7-16(29-24(28)20-4-2-3-5-22(20)26)14-15(17)6-8-19(18)21(25)10-11-23(25)27/h2-5,7,9,14,18-19,21,23,27H,6,8,10-13,26H2,1H3/t18-,19-,21+,23+,25+/m1/s1
KZDLYRDWDPOBMR-CWWQDXLCSA-N
CSID:159275, http://www.chemspider.com/Chemical-Structure.159275.html (accessed 21:05, Apr 17, 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) = 5.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.14 (Adapted Stein & Brown method) Melting Pt (deg C): 224.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-013 (Modified Grain method) Subcooled liquid VP: 3.16E-011 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): 0.0309 log Kow used: 5.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.070556 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.94E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.868E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.91 (KowWin est) Log Kaw used: -10.920 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.830 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5857 Biowin2 (Non-Linear Model) : 0.5425 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1374 (months ) Biowin4 (Primary Survey Model) : 3.2424 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0906 Biowin6 (MITI Non-Linear Model): 0.0126 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9038 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): 4.21E-009 Pa (3.16E-011 mm Hg) Log Koa (Koawin est ): 16.830 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 712 Octanol/air (Koa) model: 1.66E+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 = 127.0767 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.010 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.795E+004 Log Koc: 4.446 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.876E-001 L/mol-sec Kb Half-Life at pH 8: 42.764 days Kb Half-Life at pH 7: 1.171 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.852 (BCF = 7111) log Kow used: 5.91 (estimated) Volatilization from Water: Henry LC: 2.94E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.94E+009 hours (1.642E+008 days) Half-Life from Model Lake : 4.299E+010 hours (1.791E+009 days) Removal In Wastewater Treatment: Total removal: 91.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.96 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 0.0136 2.02 1000 Water 3.01 1.44e+003 1000 Soil 44.8 2.88e+003 1000 Sediment 52.1 1.3e+004 0 Persistence Time: 4.19e+003 hr
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