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- Double-bond stereo
(E)-1-(3,4-Dimethoxyphenyl)-N-{[8,9-dimethyl-7-(2-pyridinylmethyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methoxy}methanimine
Cc1c(n(c2c1c3nc(nn3cn2)CO/N=C/c4ccc(c(c4)OC)OC)Cc5ccccn5)C
InChI=1S/C25H25N7O3/c1-16-17(2)31(13-19-7-5-6-10-26-19)24-23(16)25-29-22(30-32(25)15-27-24)14-35-28-12-18-8-9-20(33-3)21(11-18)34-4/h5-12,15H,13-14H2,1-4H3/b28-12+
CCKQPVYJOMVVGL-KVSWJAHQSA-N
CSID:17486529, http://www.chemspider.com/Chemical-Structure.17486529.html (accessed 18:12, May 21, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 626.87 (Adapted Stein & Brown method) Melting Pt (deg C): 271.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-014 (Modified Grain method) Subcooled liquid VP: 1.46E-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): 0.9915 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.053245 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.752E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -18.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.156 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7417 Biowin2 (Non-Linear Model) : 0.5807 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6771 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1659 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3053 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1855 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): 1.95E-009 Pa (1.46E-011 mm Hg) Log Koa (Koawin est ): 22.156 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.54E+003 Octanol/air (Koa) model: 3.52E+009 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 = 91.7843 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.398 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 : 2.858E+007 Log Koc: 7.456 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 = 2.213 (BCF = 163.2) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 1.03E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.234E+017 hours (5.143E+015 days) Half-Life from Model Lake : 1.347E+018 hours (5.611E+016 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 2.06e-009 2.8 1000 Water 4.31 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 1.02 3.89e+004 0 Persistence Time: 7.92e+003 hr
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