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- Double-bond stereo
1-Methyl-N-propyl-4-[(E)-(2,4,5-trimethoxybenzylidene)amino]-1H-pyrazole-5-carboxamide
CCCNC(=O)c1c(cnn1C)/N=C/c2cc(c(cc2OC)OC)OC
InChI=1S/C18H24N4O4/c1-6-7-19-18(23)17-13(11-21-22(17)2)20-10-12-8-15(25-4)16(26-5)9-14(12)24-3/h8-11H,6-7H2,1-5H3,(H,19,23)/b20-10+
KSDGSOKDUIDPPK-KEBDBYFISA-N
CSID:4047828, http://www.chemspider.com/Chemical-Structure.4047828.html (accessed 07:26, Apr 25, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.39 (Adapted Stein & Brown method) Melting Pt (deg C): 222.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.49E-011 (Modified Grain method) Subcooled liquid VP: 8.34E-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): 50.09 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 409.89 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.74E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.145E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -13.713 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.093 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1818 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1741 (months ) Biowin4 (Primary Survey Model) : 3.7645 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4680 Biowin6 (MITI Non-Linear Model): 0.1906 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2032 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): 1.11E-006 Pa (8.34E-009 mm Hg) Log Koa (Koawin est ): 16.093 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.7 Octanol/air (Koa) model: 3.04E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.0911 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.594 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5253 Log Koc: 3.720 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 = 1.130 (BCF = 13.48) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 4.74E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.345E+012 hours (9.771E+010 days) Half-Life from Model Lake : 2.558E+013 hours (1.066E+012 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 4.48e-007 1.19 1000 Water 16.2 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 0.112 1.3e+004 0 Persistence Time: 2.26e+003 hr
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