Try beta.chemspider
3-Isopropyl-1H-pyrazole
CC(C)C1=CC=NN1
InChI=1S/C6H10N2/c1-5(2)6-3-4-7-8-6/h3-5H,1-2H3,(H,7,8)
ZICRALLMHKILDG-UHFFFAOYSA-N
CSID:10501198, http://www.chemspider.com/Chemical-Structure.10501198.html (accessed 07:54, Jun 5, 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) = 1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 223.37 (Adapted Stein & Brown method) Melting Pt (deg C): 29.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0943 (Modified Grain method) Subcooled liquid VP: 0.103 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): 5528 log Kow used: 1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9151.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.18E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.473E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (KowWin est) Log Kaw used: -3.532 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.042 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7498 Biowin2 (Non-Linear Model) : 0.8830 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8809 (weeks ) Biowin4 (Primary Survey Model) : 3.6203 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3919 Biowin6 (MITI Non-Linear Model): 0.4718 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4047 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): 13.7 Pa (0.103 mm Hg) Log Koa (Koawin est ): 5.042 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18E-007 Octanol/air (Koa) model: 2.7E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.89E-006 Mackay model : 1.75E-005 Octanol/air (Koa) model: 2.16E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.6833 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.464 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.27E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 48.03 Log Koc: 1.681 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 = 0.466 (BCF = 2.926) log Kow used: 1.51 (estimated) Volatilization from Water: Henry LC: 7.18E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 86.66 hours (3.611 days) Half-Life from Model Lake : 1033 hours (43.06 days) Removal In Wastewater Treatment: Total removal: 2.37 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 percent Total to Air: 0.40 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.409 2.93 1000 Water 38.6 360 1000 Soil 60.9 720 1000 Sediment 0.0922 3.24e+003 0 Persistence Time: 367 hr
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