Try beta.chemspider
2-Methyl-2-(1H-1,2,4-triazol-1-yl)propanoic acid
CC(C)(C(=O)O)n1cncn1
InChI=1S/C6H9N3O2/c1-6(2,5(10)11)9-4-7-3-8-9/h3-4H,1-2H3,(H,10,11)
XCYWDFDMXREMCT-UHFFFAOYSA-N
CSID:2047378, http://www.chemspider.com/Chemical-Structure.2047378.html (accessed 16:21, May 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) = -0.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 284.88 (Adapted Stein & Brown method) Melting Pt (deg C): 94.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000919 (Modified Grain method) Subcooled liquid VP: 0.00434 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): 2.129e+005 log Kow used: -0.09 (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: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.27E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.813E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.09 (KowWin est) Log Kaw used: -7.758 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.668 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5624 Biowin2 (Non-Linear Model) : 0.4318 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0088 (weeks ) Biowin4 (Primary Survey Model) : 3.8560 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5166 Biowin6 (MITI Non-Linear Model): 0.4649 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3386 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): 0.579 Pa (0.00434 mm Hg) Log Koa (Koawin est ): 7.668 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.18E-006 Octanol/air (Koa) model: 1.14E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000187 Mackay model : 0.000415 Octanol/air (Koa) model: 0.000913 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.9546 E-12 cm3/molecule-sec Half-Life = 11.205 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000301 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 36.03 Log Koc: 1.557 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: -0.09 (estimated) Volatilization from Water: Henry LC: 4.27E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.708E+006 hours (7.116E+004 days) Half-Life from Model Lake : 1.863E+007 hours (7.763E+005 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 0.01 269 1000 Water 38.6 360 1000 Soil 61.3 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 581 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight