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1-Methyl-5-{[3-(4-morpholinyl)propyl]carbamoyl}-1H-pyrazole-4-carboxylic acid
Cn1c(c(cn1)C(=O)O)C(=O)NCCCN2CCOCC2
InChI=1S/C13H20N4O4/c1-16-11(10(9-15-16)13(19)20)12(18)14-3-2-4-17-5-7-21-8-6-17/h9H,2-8H2,1H3,(H,14,18)(H,19,20)
ZUHDQOMTJQPYSW-UHFFFAOYSA-N
CSID:12565355, http://www.chemspider.com/Chemical-Structure.12565355.html (accessed 22:18, 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) = 0.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.56 (Adapted Stein & Brown method) Melting Pt (deg C): 213.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31E-010 (Modified Grain method) Subcooled liquid VP: 2.36E-008 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): 477.3 log Kow used: 0.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.57E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.887E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.14 (KowWin est) Log Kaw used: -18.455 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.595 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4409 Biowin2 (Non-Linear Model) : 0.1496 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3145 (weeks-months) Biowin4 (Primary Survey Model) : 3.3356 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4866 Biowin6 (MITI Non-Linear Model): 0.2191 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3754 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): 3.15E-006 Pa (2.36E-008 mm Hg) Log Koa (Koawin est ): 18.595 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.953 Octanol/air (Koa) model: 9.66E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.7351 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.743 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.979 (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: 0.14 (estimated) Volatilization from Water: Henry LC: 8.57E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.176E+017 hours (4.9E+015 days) Half-Life from Model Lake : 1.283E+018 hours (5.346E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.4e-012 1.49 1000 Water 45.5 900 1000 Soil 54.4 1.8e+003 1000 Sediment 0.0886 8.1e+003 0 Persistence Time: 985 hr
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