- Double-bond stereo
- 1 of 4 defined stereocentres
(8xi,9xi,14xi,17E)-17-Hydrazonoestra-1,3,5(10)-trien-3-ol
Oc1cc4c(cc1)C3CC[C@@]2(/C(=N/N)CCC2C3CC4)C
InChI=1S/C18H24N2O/c1-18-9-8-14-13-5-3-12(21)10-11(13)2-4-15(14)16(18)6-7-17(18)20-19/h3,5,10,14-16,21H,2,4,6-9,19H2,1H3/b20-17+/t14?,15?,16?,18-/m0/s1
GWWXKVVUGDVQGO-VHBPWQNCSA-N
CSID:7874832, http://www.chemspider.com/Chemical-Structure.7874832.html (accessed 20:26, Apr 19, 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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.67 (Adapted Stein & Brown method) Melting Pt (deg C): 164.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.82E-008 (Modified Grain method) Subcooled liquid VP: 1.32E-006 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): 7.528 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.075 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.396E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (KowWin est) Log Kaw used: -8.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.842 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6534 Biowin2 (Non-Linear Model) : 0.3340 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2652 (weeks-months) Biowin4 (Primary Survey Model) : 3.1866 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0810 Biowin6 (MITI Non-Linear Model): 0.0337 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5076 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): 0.000176 Pa (1.32E-006 mm Hg) Log Koa (Koawin est ): 12.842 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.017 Octanol/air (Koa) model: 1.71 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.381 Mackay model : 0.577 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.0147 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.106 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.479 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.024E+006 Log Koc: 6.010 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 = 2.801 (BCF = 632.2) log Kow used: 4.55 (estimated) Volatilization from Water: Henry LC: 1.25E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.899E+006 hours (3.291E+005 days) Half-Life from Model Lake : 8.617E+007 hours (3.59E+006 days) Removal In Wastewater Treatment: Total removal: 58.63 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.09 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 0.00148 2.21 1000 Water 9.96 900 1000 Soil 81.7 1.8e+003 1000 Sediment 8.37 8.1e+003 0 Persistence Time: 1.98e+003 hr
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