Try beta.chemspider
Methyl [4-({[1,3-dioxo-2-(3-pyridinylmethyl)-2,3-dihydro-1H-isoindol-5-yl]carbonyl}amino)phenyl]acetate
COC(=O)Cc1ccc(cc1)NC(=O)c2ccc3c(c2)C(=O)N(C3=O)Cc4cccnc4
InChI=1S/C24H19N3O5/c1-32-21(28)11-15-4-7-18(8-5-15)26-22(29)17-6-9-19-20(12-17)24(31)27(23(19)30)14-16-3-2-10-25-13-16/h2-10,12-13H,11,14H2,1H3,(H,26,29)
JUAYANHDMVOVCJ-UHFFFAOYSA-N
CSID:1091380, http://www.chemspider.com/Chemical-Structure.1091380.html (accessed 00:07, Jul 7, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 714.42 (Adapted Stein & Brown method) Melting Pt (deg C): 312.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.02E-017 (Modified Grain method) Subcooled liquid VP: 6.85E-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): 155.5 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.1132 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.461E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -19.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.059 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8275 Biowin2 (Non-Linear Model) : 0.9322 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0472 (months ) Biowin4 (Primary Survey Model) : 3.5753 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1491 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1773 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): 9.13E-012 Pa (6.85E-014 mm Hg) Log Koa (Koawin est ): 22.059 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.28E+005 Octanol/air (Koa) model: 2.81E+009 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 = 33.7445 E-12 cm3/molecule-sec Half-Life = 0.317 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.804 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 : 1.705E+004 Log Koc: 4.232 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.145E-001 L/mol-sec Kb Half-Life at pH 8: 37.401 days Kb Half-Life at pH 7: 1.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.474 (BCF = 29.77) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 1.41E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.605E+017 hours (3.585E+016 days) Half-Life from Model Lake : 9.387E+018 hours (3.911E+017 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 2.37e-007 7.61 1000 Water 11.7 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 0.194 1.3e+004 0 Persistence Time: 2.59e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight