Try beta.chemspider
- 6 of 6 defined stereocentres
(6alpha,17beta)-6-Aminoestra-1,3,5(10)-triene-3,17-diol
C[C@]12CC[C@@H]3c4ccc(cc4[C@H](C[C@H]3[C@@H]1CC[C@@H]2O)N)O
InChI=1S/C18H25NO2/c1-18-7-6-12-11-3-2-10(20)8-14(11)16(19)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,20-21H,4-7,9,19H2,1H3/t12-,13-,15+,16+,17+,18+/m1/s1
NJQNPYWBIWHYJP-WOVZSMEKSA-N
CSID:9982982, http://www.chemspider.com/Chemical-Structure.9982982.html (accessed 16:16, May 8, 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) = 2.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.88 (Adapted Stein & Brown method) Melting Pt (deg C): 176.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-009 (Modified Grain method) Subcooled liquid VP: 3.91E-008 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): 5034 log Kow used: 2.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3096.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.74E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.888E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.40 (KowWin est) Log Kaw used: -12.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9098 Biowin2 (Non-Linear Model) : 0.7146 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5179 (weeks-months) Biowin4 (Primary Survey Model) : 3.4235 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3249 Biowin6 (MITI Non-Linear Model): 0.0783 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0032 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): 5.21E-006 Pa (3.91E-008 mm Hg) Log Koa (Koawin est ): 15.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.575 Octanol/air (Koa) model: 404 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.954 Mackay model : 0.979 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 160.2649 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.801 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.991E+004 Log Koc: 4.299 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 = 1.147 (BCF = 14.02) log Kow used: 2.40 (estimated) Volatilization from Water: Henry LC: 3.74E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.654E+011 hours (1.106E+010 days) Half-Life from Model Lake : 2.895E+012 hours (1.206E+011 days) Removal In Wastewater Treatment: Total removal: 2.84 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.74 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 8.93e-007 1.6 1000 Water 17.1 900 1000 Soil 82.8 1.8e+003 1000 Sediment 0.117 8.1e+003 0 Persistence Time: 1.61e+003 hr
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