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- Double-bond stereo
2-{2-[(E)-{[(2,4-Dichlorobenzyl)oxy]imino}methyl]-1H-pyrrol-1-yl}-4-methoxynicotinonitrile
Clc1ccc(c(Cl)c1)CO\N=C\c3cccn3c2nccc(OC)c2C#N
InChI=1S/C19H14Cl2N4O2/c1-26-18-6-7-23-19(16(18)10-22)25-8-2-3-15(25)11-24-27-12-13-4-5-14(20)9-17(13)21/h2-9,11H,12H2,1H3/b24-11+
RQRZPDDPMFCHQZ-BHGWPJFGSA-N
CSID:7911391, http://www.chemspider.com/Chemical-Structure.7911391.html (accessed 17:30, May 20, 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.87 (Adapted Stein & Brown method) Melting Pt (deg C): 220.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.78E-011 (Modified Grain method) Subcooled liquid VP: 9.67E-009 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): 0.3018 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16782 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.361E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -15.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.393 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4760 Biowin2 (Non-Linear Model) : 0.1876 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5446 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9313 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2352 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0334 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): 1.29E-006 Pa (9.67E-009 mm Hg) Log Koa (Koawin est ): 19.393 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.33 Octanol/air (Koa) model: 6.07E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.9377 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.632 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.745E+006 Log Koc: 6.242 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 = 2.666 (BCF = 463.8) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 2.32E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.055E+013 hours (2.106E+012 days) Half-Life from Model Lake : 5.515E+014 hours (2.298E+013 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 5.04e-009 1.27 1000 Water 3.7 4.32e+003 1000 Soil 92.2 8.64e+003 1000 Sediment 4.1 3.89e+004 0 Persistence Time: 8.44e+003 hr
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