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- Double-bond stereo
(Z)-N-{[8,9-Dimethyl-7-(3-pyridinyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methoxy}-1-phenylmethanimine
n3c1c(c(c(n1c2cccnc2)C)C)c4nc(nn4c3)CO\N=C/c5ccccc5
InChI=1S/C22H19N7O/c1-15-16(2)29(18-9-6-10-23-12-18)21-20(15)22-26-19(27-28(22)14-24-21)13-30-25-11-17-7-4-3-5-8-17/h3-12,14H,13H2,1-2H3/b25-11-
MWLYWYVGDVHKMB-GATIEOLUSA-N
CSID:6338613, http://www.chemspider.com/Chemical-Structure.6338613.html (accessed 16:40, 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) = 3.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.00 (Adapted Stein & Brown method) Melting Pt (deg C): 247.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-012 (Modified Grain method) Subcooled liquid VP: 3.3E-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): 0.1895 log Kow used: 3.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.69799 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.21E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.477E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.65 (KowWin est) Log Kaw used: -18.595 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.245 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6412 Biowin2 (Non-Linear Model) : 0.2109 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9790 (months ) Biowin4 (Primary Survey Model) : 3.1234 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4041 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0232 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): 4.4E-008 Pa (3.3E-010 mm Hg) Log Koa (Koawin est ): 22.245 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 68.2 Octanol/air (Koa) model: 4.32E+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 = 49.4098 E-12 cm3/molecule-sec Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.598 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 : 3.058E+007 Log Koc: 7.485 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 = 2.108 (BCF = 128.2) log Kow used: 3.65 (estimated) Volatilization from Water: Henry LC: 6.21E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.88E+017 hours (7.832E+015 days) Half-Life from Model Lake : 2.05E+018 hours (8.543E+016 days) Removal In Wastewater Treatment: Total removal: 16.92 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.70 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 1.33e-010 5.2 1000 Water 8.95 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.13 1.3e+004 0 Persistence Time: 2.86e+003 hr
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