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- Double-bond stereo
5-{5-[(E)-(Hydroxyimino)methyl]-2-furyl}-1H-isoindole-1,3(2H)-dione
O=C3c2ccc(c1oc(\C=N\O)cc1)cc2C(=O)N3
InChI=1S/C13H8N2O4/c16-12-9-3-1-7(5-10(9)13(17)15-12)11-4-2-8(19-11)6-14-18/h1-6,18H,(H,15,16,17)/b14-6+
PZKPUINIVWFTGF-MKMNVTDBSA-N
CSID:7842022, http://www.chemspider.com/Chemical-Structure.7842022.html (accessed 15:44, Jul 5, 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) = 1.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.94 (Adapted Stein & Brown method) Melting Pt (deg C): 251.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-015 (Modified Grain method) Subcooled liquid VP: 5.05E-013 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): 628.9 log Kow used: 1.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 102.01 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.20E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.328E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.80 (KowWin est) Log Kaw used: -11.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.472 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6256 Biowin2 (Non-Linear Model) : 0.3476 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6330 (weeks-months) Biowin4 (Primary Survey Model) : 3.4781 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0188 Biowin6 (MITI Non-Linear Model): 0.0178 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3920 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): 6.73E-011 Pa (5.05E-013 mm Hg) Log Koa (Koawin est ): 13.472 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.46E+004 Octanol/air (Koa) model: 7.28 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.4087 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.374 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1282 Log Koc: 3.108 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 = 0.689 (BCF = 4.889) log Kow used: 1.80 (estimated) Volatilization from Water: Henry LC: 5.2E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.802E+010 hours (7.509E+008 days) Half-Life from Model Lake : 1.966E+011 hours (8.192E+009 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 0.126 2.75 1000 Water 32.6 900 1000 Soil 67.2 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 857 hr
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