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N-[4-(Benzyloxy)phenyl]-3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzamide
c1ccc(cc1)COc2ccc(cc2)NC(=O)c3cccc(c3)N4C(=O)c5ccccc5C4=O
InChI=1S/C28H20N2O4/c31-26(29-21-13-15-23(16-14-21)34-18-19-7-2-1-3-8-19)20-9-6-10-22(17-20)30-27(32)24-11-4-5-12-25(24)28(30)33/h1-17H,18H2,(H,29,31)
SYWLLVHXTWTJRH-UHFFFAOYSA-N
CSID:4290904, http://www.chemspider.com/Chemical-Structure.4290904.html (accessed 01:54, May 22, 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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 744.20 (Adapted Stein & Brown method) Melting Pt (deg C): 326.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.2E-018 (Modified Grain method) Subcooled liquid VP: 1.08E-014 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): 0.2175 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7706e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.70E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.140E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -14.633 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.133 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0042 Biowin2 (Non-Linear Model) : 0.9670 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1178 (months ) Biowin4 (Primary Survey Model) : 3.4881 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2162 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9652 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): 1.44E-012 Pa (1.08E-014 mm Hg) Log Koa (Koawin est ): 19.133 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08E+006 Octanol/air (Koa) model: 3.33E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.7744 E-12 cm3/molecule-sec Half-Life = 0.385 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.621 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4.249E+005 Log Koc: 5.628 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 = 2.767 (BCF = 585) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 5.7E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.175E+013 hours (9.064E+011 days) Half-Life from Model Lake : 2.373E+014 hours (9.888E+012 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 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 0.0396 9.24 1000 Water 8.44 1.44e+003 1000 Soil 83.2 2.88e+003 1000 Sediment 8.34 1.3e+004 0 Persistence Time: 2.74e+003 hr
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