Try beta.chemspider
2-[(3,5-Dimethyl-1H-pyrazol-4-yl)methyl]-1H-isoindole-1,3(2H)-dione
Cc1c(c(n[nH]1)C)CN2C(=O)c3ccccc3C2=O
InChI=1S/C14H13N3O2/c1-8-12(9(2)16-15-8)7-17-13(18)10-5-3-4-6-11(10)14(17)19/h3-6H,7H2,1-2H3,(H,15,16)
OEVCOOMQWXEDOB-UHFFFAOYSA-N
CSID:498032, http://www.chemspider.com/Chemical-Structure.498032.html (accessed 01:02, Jul 6, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.14 (Adapted Stein & Brown method) Melting Pt (deg C): 220.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.19E-011 (Modified Grain method) Subcooled liquid VP: 1.01E-008 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): 206.4 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 72.695 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.333E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -10.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.589 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7354 Biowin2 (Non-Linear Model) : 0.6313 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4853 (weeks-months) Biowin4 (Primary Survey Model) : 3.3424 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0128 Biowin6 (MITI Non-Linear Model): 0.0204 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2965 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): 1.35E-006 Pa (1.01E-008 mm Hg) Log Koa (Koawin est ): 12.589 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23 Octanol/air (Koa) model: 0.953 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.8506 E-12 cm3/molecule-sec Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.298 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 93.05 Log Koc: 1.969 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 = 1.130 (BCF = 13.5) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 1.51E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.195E+008 hours (2.581E+007 days) Half-Life from Model Lake : 6.758E+009 hours (2.816E+008 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 0.00164 4.6 1000 Water 17.4 900 1000 Soil 82.5 1.8e+003 1000 Sediment 0.115 8.1e+003 0 Persistence Time: 1.59e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight