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1H-Isoindole-1,3(2H)-diimine
c1ccc2c(c1)C(=N)NC2=N
InChI=1S/C8H7N3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H,(H3,9,10,11)
RZVCEPSDYHAHLX-UHFFFAOYSA-N
CSID:17919, http://www.chemspider.com/Chemical-Structure.17919.html (accessed 04:35, Jun 1, 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) = 1.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 294.95 (Adapted Stein & Brown method) Melting Pt (deg C): 102.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000448 (Modified Grain method) Subcooled liquid VP: 0.00255 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): 2701 log Kow used: 1.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 708.03 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.43E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.168E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.72 (KowWin est) Log Kaw used: -7.742 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.462 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6784 Biowin2 (Non-Linear Model) : 0.7206 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8784 (weeks ) Biowin4 (Primary Survey Model) : 3.6383 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3131 Biowin6 (MITI Non-Linear Model): 0.2342 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4544 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): 0.34 Pa (0.00255 mm Hg) Log Koa (Koawin est ): 9.462 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.82E-006 Octanol/air (Koa) model: 0.000711 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000319 Mackay model : 0.000705 Octanol/air (Koa) model: 0.0538 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.1535 E-12 cm3/molecule-sec Half-Life = 0.409 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.908 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000512 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2046 Log Koc: 3.311 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 = 0.625 (BCF = 4.217) log Kow used: 1.72 (estimated) Volatilization from Water: Henry LC: 4.43E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.592E+006 hours (6.635E+004 days) Half-Life from Model Lake : 1.737E+007 hours (7.238E+005 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 0.00885 9.82 1000 Water 26.3 360 1000 Soil 73.6 720 1000 Sediment 0.0718 3.24e+003 0 Persistence Time: 673 hr
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