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2-{[(4-Methoxyphenyl)amino]methyl}-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
COc1ccc(cc1)NCN2C(=O)C3CC=CCC3C2=O
InChI=1S/C16H18N2O3/c1-21-12-8-6-11(7-9-12)17-10-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-3,6-9,13-14,17H,4-5,10H2,1H3
XITSOQZIMPFVRP-UHFFFAOYSA-N
CSID:2368299, http://www.chemspider.com/Chemical-Structure.2368299.html (accessed 15:32, May 21, 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) = 1.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.15 (Adapted Stein & Brown method) Melting Pt (deg C): 208.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.58E-010 (Modified Grain method) Subcooled liquid VP: 4.87E-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): 977.3 log Kow used: 1.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 848.12 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.11E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.151E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.38 (KowWin est) Log Kaw used: -8.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.917 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5094 Biowin2 (Non-Linear Model) : 0.3283 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3733 (weeks-months) Biowin4 (Primary Survey Model) : 3.4034 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0573 Biowin6 (MITI Non-Linear Model): 0.0116 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0072 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): 6.49E-006 Pa (4.87E-008 mm Hg) Log Koa (Koawin est ): 9.917 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.462 Octanol/air (Koa) model: 0.00203 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.943 Mackay model : 0.974 Octanol/air (Koa) model: 0.14 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 160.9616 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.797 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 572.1 Log Koc: 2.757 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 = 0.362 (BCF = 2.304) log Kow used: 1.38 (estimated) Volatilization from Water: Henry LC: 7.11E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.393E+007 hours (5.806E+005 days) Half-Life from Model Lake : 1.52E+008 hours (6.334E+006 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.0152 0.738 1000 Water 37.3 900 1000 Soil 62.6 1.8e+003 1000 Sediment 0.0888 8.1e+003 0 Persistence Time: 957 hr
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