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5-Amino-1-isoindolinone
c1cc2c(cc1N)CNC2=O
InChI=1S/C8H8N2O/c9-6-1-2-7-5(3-6)4-10-8(7)11/h1-3H,4,9H2,(H,10,11)
RGJCJWXNNDARPQ-UHFFFAOYSA-N
CSID:10712401, http://www.chemspider.com/Chemical-Structure.10712401.html (accessed 02:12, 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) = 0.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.80 (Adapted Stein & Brown method) Melting Pt (deg C): 137.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.03E-006 (Modified Grain method) Subcooled liquid VP: 6.92E-005 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): 2404 log Kow used: 0.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1958e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.30E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.079E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.23 (KowWin est) Log Kaw used: -10.589 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.819 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6534 Biowin2 (Non-Linear Model) : 0.8441 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6826 (weeks-months) Biowin4 (Primary Survey Model) : 3.7310 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2092 Biowin6 (MITI Non-Linear Model): 0.1351 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3032 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): 0.00923 Pa (6.92E-005 mm Hg) Log Koa (Koawin est ): 10.819 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000325 Octanol/air (Koa) model: 0.0162 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0116 Mackay model : 0.0254 Octanol/air (Koa) model: 0.564 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 207.9508 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.617 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0185 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 21.13 Log Koc: 1.325 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 = 0.500 (BCF = 3.162) log Kow used: 0.23 (estimated) Volatilization from Water: Henry LC: 6.3E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.131E+009 hours (4.713E+007 days) Half-Life from Model Lake : 1.234E+010 hours (5.142E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 8.82e-006 1.23 1000 Water 45.3 900 1000 Soil 54.6 1.8e+003 1000 Sediment 0.0884 8.1e+003 0 Persistence Time: 988 hr
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