Try beta.chemspider
- Double-bond stereo
(17E)-17-{(2E)-[4-(Diethylamino)benzylidene]hydrazono}estra-1,3,5(10)-trien-3-ol
Oc1cc5c(cc1)C4CCC3(\C(=N\N=C\c2ccc(N(CC)CC)cc2)CCC3C4CC5)C
InChI=1S/C29H37N3O/c1-4-32(5-2)22-9-6-20(7-10-22)19-30-31-28-15-14-27-26-12-8-21-18-23(33)11-13-24(21)25(26)16-17-29(27,28)3/h6-7,9-11,13,18-19,25-27,33H,4-5,8,12,14-17H2,1-3H3/b30-19+,31-28+
XLLVCEWUWMRFCJ-NCVRPSOZSA-N
CSID:7956734, http://www.chemspider.com/Chemical-Structure.7956734.html (accessed 11:43, Jun 3, 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) = 9.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.14 (Adapted Stein & Brown method) Melting Pt (deg C): 233.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-012 (Modified Grain method) Subcooled liquid VP: 2.15E-010 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): 7.9e-005 log Kow used: 9.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00010284 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.089E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.25 (KowWin est) Log Kaw used: -8.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.381 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3723 Biowin2 (Non-Linear Model) : 0.0056 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6586 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6689 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3548 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0383 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): 2.87E-008 Pa (2.15E-010 mm Hg) Log Koa (Koawin est ): 17.381 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 105 Octanol/air (Koa) model: 5.9E+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 = 236.0065 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.544 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 : 1.321E+008 Log Koc: 8.121 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 = 1.734 (BCF = 54.14) log Kow used: 9.25 (estimated) Volatilization from Water: Henry LC: 1.81E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.813E+006 hours (2.839E+005 days) Half-Life from Model Lake : 7.433E+007 hours (3.097E+006 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00454 1.09 1000 Water 0.741 4.32e+003 1000 Soil 40 8.64e+003 1000 Sediment 59.2 3.89e+004 0 Persistence Time: 1.08e+004 hr
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