Try beta.chemspider
4-(4-Methyl-1H-pyrazol-1-yl)butanoic acid
Cc1cnn(c1)CCCC(=O)O
InChI=1S/C8H12N2O2/c1-7-5-9-10(6-7)4-2-3-8(11)12/h5-6H,2-4H2,1H3,(H,11,12)
LEEJKQABVVGZJR-UHFFFAOYSA-N
CSID:12561492, http://www.chemspider.com/Chemical-Structure.12561492.html (accessed 12:54, Aug 4, 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) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 307.67 (Adapted Stein & Brown method) Melting Pt (deg C): 105.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000212 (Modified Grain method) Subcooled liquid VP: 0.0013 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): 1.013e+004 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36711 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 : 1.14E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.632E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -7.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.722 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7948 Biowin2 (Non-Linear Model) : 0.8630 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1172 (weeks ) Biowin4 (Primary Survey Model) : 3.9221 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5991 Biowin6 (MITI Non-Linear Model): 0.6549 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5382 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): 0.173 Pa (0.0013 mm Hg) Log Koa (Koawin est ): 8.722 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.73E-005 Octanol/air (Koa) model: 0.000129 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000625 Mackay model : 0.00138 Octanol/air (Koa) model: 0.0102 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.0610 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.309 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.001 (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: 1.39 (estimated) Volatilization from Water: Henry LC: 1.14E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.661E+005 hours (2.775E+004 days) Half-Life from Model Lake : 7.266E+006 hours (3.028E+005 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.0226 2.62 1000 Water 31.1 360 1000 Soil 68.8 720 1000 Sediment 0.0702 3.24e+003 0 Persistence Time: 612 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight