Try beta.chemspider
3-(3,4,5-Trimethyl-1H-pyrazol-1-yl)propanoic acid
Cc1c(nn(c1C)CCC(=O)O)C
InChI=1S/C9H14N2O2/c1-6-7(2)10-11(8(6)3)5-4-9(12)13/h4-5H2,1-3H3,(H,12,13)
QYIVFNLMLRHHDH-UHFFFAOYSA-N
CSID:934867, http://www.chemspider.com/Chemical-Structure.934867.html (accessed 15:20, Apr 26, 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) = 1.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 321.42 (Adapted Stein & Brown method) Melting Pt (deg C): 111.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.81E-005 (Modified Grain method) Subcooled liquid VP: 0.000621 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): 2647 log Kow used: 1.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12187 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 : 1.05E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.980E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.99 (KowWin est) Log Kaw used: -7.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.357 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8975 Biowin2 (Non-Linear Model) : 0.9424 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9365 (weeks ) Biowin4 (Primary Survey Model) : 3.7648 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5744 Biowin6 (MITI Non-Linear Model): 0.5449 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0405 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0828 Pa (0.000621 mm Hg) Log Koa (Koawin est ): 9.357 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.62E-005 Octanol/air (Koa) model: 0.000558 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00131 Mackay model : 0.00289 Octanol/air (Koa) model: 0.0428 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.9384 E-12 cm3/molecule-sec Half-Life = 0.275 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.296 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0021 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.83 Log Koc: 1.108 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: 1.99 (estimated) Volatilization from Water: Henry LC: 1.05E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.527E+005 hours (3.136E+004 days) Half-Life from Model Lake : 8.211E+006 hours (3.421E+005 days) Removal In Wastewater Treatment: Total removal: 2.24 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.14 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 0.0197 6.59 1000 Water 23.2 360 1000 Soil 76.7 720 1000 Sediment 0.0808 3.24e+003 0 Persistence Time: 695 hr
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