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3-(Diethylcarbamoyl)-1-methyl-1H-pyrazole-5-carboxylic acid
O=C(O)c1cc(nn1C)C(=O)N(CC)CC
InChI=1S/C10H15N3O3/c1-4-13(5-2)9(14)7-6-8(10(15)16)12(3)11-7/h6H,4-5H2,1-3H3,(H,15,16)
PZTDZSXJNQXZQC-UHFFFAOYSA-N
CSID:5512140, http://www.chemspider.com/Chemical-Structure.5512140.html (accessed 04:57, May 6, 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) = 0.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.41 (Adapted Stein & Brown method) Melting Pt (deg C): 161.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.65E-007 (Modified Grain method) Subcooled liquid VP: 1.42E-005 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): 6095 log Kow used: 0.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26776 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.53E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.747E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.85 (KowWin est) Log Kaw used: -12.646 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.496 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0273 Biowin2 (Non-Linear Model) : 0.9928 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7351 (weeks-months) Biowin4 (Primary Survey Model) : 3.7359 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6539 Biowin6 (MITI Non-Linear Model): 0.5966 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2516 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): 0.00189 Pa (1.42E-005 mm Hg) Log Koa (Koawin est ): 13.496 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00158 Octanol/air (Koa) model: 7.69 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0541 Mackay model : 0.113 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.7890 E-12 cm3/molecule-sec Half-Life = 0.385 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.619 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0833 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 0.85 (estimated) Volatilization from Water: Henry LC: 5.53E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.589E+011 hours (6.621E+009 days) Half-Life from Model Lake : 1.733E+012 hours (7.223E+010 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 7.83e-008 9.24 1000 Water 42.1 900 1000 Soil 57.8 1.8e+003 1000 Sediment 0.0866 8.1e+003 0 Persistence Time: 1.03e+003 hr
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