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N-Methyl-1-(1,3,5-trimethyl-1H-pyrazol-4-yl)methanamine
Cc1c(c(n(n1)C)C)CNC
InChI=1S/C8H15N3/c1-6-8(5-9-3)7(2)11(4)10-6/h9H,5H2,1-4H3
DBORGGVCQYVMEP-UHFFFAOYSA-N
CSID:503825, http://www.chemspider.com/Chemical-Structure.503825.html (accessed 14:37, Jun 14, 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) = 0.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 239.39 (Adapted Stein & Brown method) Melting Pt (deg C): 54.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0243 (Modified Grain method) Subcooled liquid VP: 0.0458 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): 1.308e+005 log Kow used: 0.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5181e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.746E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.89 (KowWin est) Log Kaw used: -6.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.900 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9378 Biowin2 (Non-Linear Model) : 0.9568 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7353 (weeks-months) Biowin4 (Primary Survey Model) : 3.5329 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3176 Biowin6 (MITI Non-Linear Model): 0.1606 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1033 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): 6.11 Pa (0.0458 mm Hg) Log Koa (Koawin est ): 6.900 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.91E-007 Octanol/air (Koa) model: 1.95E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.77E-005 Mackay model : 3.93E-005 Octanol/air (Koa) model: 0.000156 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.3590 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.174 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.85E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 143.2 Log Koc: 2.156 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: 0.89 (estimated) Volatilization from Water: Henry LC: 2.39E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.033E+004 hours (1264 days) Half-Life from Model Lake : 3.309E+005 hours (1.379E+004 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.119 2.35 1000 Water 46.9 900 1000 Soil 52.9 1.8e+003 1000 Sediment 0.0969 8.1e+003 0 Persistence Time: 716 hr
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