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2-Butyl-5-nitro-1H-isoindole-1,3(2H)-dione
CCCCN1C(=O)c2ccc(cc2C1=O)[N+](=O)[O-]
InChI=1S/C12H12N2O4/c1-2-3-6-13-11(15)9-5-4-8(14(17)18)7-10(9)12(13)16/h4-5,7H,2-3,6H2,1H3
LSVBBJVITBGNFC-UHFFFAOYSA-N
CSID:84227, http://www.chemspider.com/Chemical-Structure.84227.html (accessed 08:24, 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) = 2.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.35 (Adapted Stein & Brown method) Melting Pt (deg C): 195.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.95E-009 (Modified Grain method) Subcooled liquid VP: 2.42E-007 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): 40.04 log Kow used: 2.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.53 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.222E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.80 (KowWin est) Log Kaw used: -8.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.872 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4328 Biowin2 (Non-Linear Model) : 0.2348 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7793 (weeks ) Biowin4 (Primary Survey Model) : 3.6503 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0407 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0164 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): 3.23E-005 Pa (2.42E-007 mm Hg) Log Koa (Koawin est ): 10.872 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.093 Octanol/air (Koa) model: 0.0183 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.771 Mackay model : 0.881 Octanol/air (Koa) model: 0.594 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.5329 E-12 cm3/molecule-sec Half-Life = 0.475 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.696 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.826 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 104.2 Log Koc: 2.018 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 = 1.456 (BCF = 28.58) log Kow used: 2.80 (estimated) Volatilization from Water: Henry LC: 2.07E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.456E+006 hours (1.857E+005 days) Half-Life from Model Lake : 4.861E+007 hours (2.026E+006 days) Removal In Wastewater Treatment: Total removal: 4.31 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.20 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 0.0205 11.4 1000 Water 17.6 360 1000 Soil 82.2 720 1000 Sediment 0.204 3.24e+003 0 Persistence Time: 758 hr
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