Try beta.chemspider
1-Methyl-4,5-dihydro-1H-1,2,3-triazole
CN1CCN=N1
InChI=1S/C3H7N3/c1-6-3-2-4-5-6/h2-3H2,1H3
HGNYQSJBHGCOTH-UHFFFAOYSA-N
CSID:136098, http://www.chemspider.com/Chemical-Structure.136098.html (accessed 04:06, Jul 2, 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) = 1.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 125.07 (Adapted Stein & Brown method) Melting Pt (deg C): 20.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 12.5 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.548e+004 log Kow used: 1.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.8607e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.42E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.043E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.07 (KowWin est) Log Kaw used: -4.414 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.484 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7070 Biowin2 (Non-Linear Model) : 0.8582 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0111 (weeks ) Biowin4 (Primary Survey Model) : 3.7249 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4988 Biowin6 (MITI Non-Linear Model): 0.6367 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5165 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): 1.55E+003 Pa (11.6 mm Hg) Log Koa (Koawin est ): 5.484 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E-009 Octanol/air (Koa) model: 7.48E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.01E-008 Mackay model : 1.55E-007 Octanol/air (Koa) model: 5.99E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.8378 E-12 cm3/molecule-sec Half-Life = 1.210 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.523 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.13E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.694 Log Koc: 0.886 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 = 0.127 (BCF = 1.338) log Kow used: 1.07 (estimated) Volatilization from Water: Henry LC: 9.42E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 574.3 hours (23.93 days) Half-Life from Model Lake : 6343 hours (264.3 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.54 29 1000 Water 41.8 360 1000 Soil 55.6 720 1000 Sediment 0.0849 3.24e+003 0 Persistence Time: 382 hr
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