Try beta.chemspider
1-Methyl-1H-1,2,3-triazole-4-carbaldehyde
Cn1cc(nn1)C=O
InChI=1S/C4H5N3O/c1-7-2-4(3-8)5-6-7/h2-3H,1H3
FRJSHBUKQSGJNG-UHFFFAOYSA-N
CSID:10241999, http://www.chemspider.com/Chemical-Structure.10241999.html (accessed 15:46, Jul 27, 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) = -0.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 204.19 (Adapted Stein & Brown method) Melting Pt (deg C): 37.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.209 (Modified Grain method) Subcooled liquid VP: 0.268 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): 2.031e+005 log Kow used: -0.32 (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: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.99E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.504E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.32 (KowWin est) Log Kaw used: -5.486 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.166 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9793 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9760 (weeks ) Biowin4 (Primary Survey Model) : 3.8841 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8016 Biowin6 (MITI Non-Linear Model): 0.9004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7836 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): 35.7 Pa (0.268 mm Hg) Log Koa (Koawin est ): 5.166 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.4E-008 Octanol/air (Koa) model: 3.6E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.03E-006 Mackay model : 6.72E-006 Octanol/air (Koa) model: 2.88E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.0647 E-12 cm3/molecule-sec Half-Life = 0.627 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.521 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.87E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.69 Log Koc: 1.458 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: -0.32 (estimated) Volatilization from Water: Henry LC: 7.99E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7725 hours (321.9 days) Half-Life from Model Lake : 8.436E+004 hours (3515 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 0.938 15 1000 Water 43.3 360 1000 Soil 55.7 720 1000 Sediment 0.0795 3.24e+003 0 Persistence Time: 430 hr
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