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4-Amino-N-(2-furylmethyl)-1-methyl-1H-pyrazole-5-carboxamide
CN1C(=C(C=N1)N)C(=O)NCC2=CC=CO2
InChI=1S/C10H12N4O2/c1-14-9(8(11)6-13-14)10(15)12-5-7-3-2-4-16-7/h2-4,6H,5,11H2,1H3,(H,12,15)
YGKNAAQUXZMNKO-UHFFFAOYSA-N
CSID:5380490, http://www.chemspider.com/Chemical-Structure.5380490.html (accessed 21:51, May 9, 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) = 0.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.25 (Adapted Stein & Brown method) Melting Pt (deg C): 175.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.35E-008 (Modified Grain method) Subcooled liquid VP: 2.66E-006 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): 1.014e+004 log Kow used: 0.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.4006e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.100E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.62 (KowWin est) Log Kaw used: -13.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.703 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6191 Biowin2 (Non-Linear Model) : 0.6605 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5233 (weeks-months) Biowin4 (Primary Survey Model) : 3.6270 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0035 Biowin6 (MITI Non-Linear Model): 0.0219 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4782 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): 0.000355 Pa (2.66E-006 mm Hg) Log Koa (Koawin est ): 13.703 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00846 Octanol/air (Koa) model: 12.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.234 Mackay model : 0.404 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.4654 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.613 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.319 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 43.82 Log Koc: 1.642 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 = 0.500 (BCF = 3.162) log Kow used: 0.62 (estimated) Volatilization from Water: Henry LC: 2.02E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.301E+011 hours (1.792E+010 days) Half-Life from Model Lake : 4.692E+012 hours (1.955E+011 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 3.82e-008 1.23 1000 Water 43.8 900 1000 Soil 56.1 1.8e+003 1000 Sediment 0.0875 8.1e+003 0 Persistence Time: 1.01e+003 hr
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