Try beta.chemspider
3-(4-Isopropylphenyl)-1-methyl-2,5-pyrrolidinedione
CC(C)c1ccc(cc1)C2CC(=O)N(C2=O)C
InChI=1S/C14H17NO2/c1-9(2)10-4-6-11(7-5-10)12-8-13(16)15(3)14(12)17/h4-7,9,12H,8H2,1-3H3
HXJLNZAWZFZUIZ-UHFFFAOYSA-N
CSID:148314, http://www.chemspider.com/Chemical-Structure.148314.html (accessed 11:30, Apr 24, 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) = 2.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.64 (Adapted Stein & Brown method) Melting Pt (deg C): 174.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7E-008 (Modified Grain method) Subcooled liquid VP: 2.46E-006 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): 241.9 log Kow used: 2.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 207.69 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.73E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.807E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (KowWin est) Log Kaw used: -6.447 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.897 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7468 Biowin2 (Non-Linear Model) : 0.7065 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5383 (weeks-months) Biowin4 (Primary Survey Model) : 3.3770 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0584 Biowin6 (MITI Non-Linear Model): 0.0546 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0671 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): 0.000328 Pa (2.46E-006 mm Hg) Log Koa (Koawin est ): 8.897 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00915 Octanol/air (Koa) model: 0.000194 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.248 Mackay model : 0.423 Octanol/air (Koa) model: 0.0153 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.7790 E-12 cm3/molecule-sec Half-Life = 0.372 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.460 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.335 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1356 Log Koc: 3.132 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 = 1.187 (BCF = 15.38) log Kow used: 2.45 (estimated) Volatilization from Water: Henry LC: 8.73E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.02E+005 hours (4250 days) Half-Life from Model Lake : 1.113E+006 hours (4.637E+004 days) Removal In Wastewater Treatment: Total removal: 2.96 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.86 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 0.08 8.92 1000 Water 17.9 900 1000 Soil 81.9 1.8e+003 1000 Sediment 0.134 8.1e+003 0 Persistence Time: 1.42e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight