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N-[2-(3,4-Diethoxyphenyl)ethyl]-4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanamide
CCOc1ccc(cc1OCC)CCNC(=O)CCCN2C(=O)c3ccccc3C2=O
InChI=1S/C24H28N2O5/c1-3-30-20-12-11-17(16-21(20)31-4-2)13-14-25-22(27)10-7-15-26-23(28)18-8-5-6-9-19(18)24(26)29/h5-6,8-9,11-12,16H,3-4,7,10,13-15H2,1-2H3,(H,25,27)
FPBACZXPMOEEHU-UHFFFAOYSA-N
CSID:1625714, http://www.chemspider.com/Chemical-Structure.1625714.html (accessed 14:25, Jun 16, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 680.78 (Adapted Stein & Brown method) Melting Pt (deg C): 297.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.06E-016 (Modified Grain method) Subcooled liquid VP: 5.45E-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): 1.253 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12266 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.72E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.256E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -15.448 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.238 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0741 Biowin2 (Non-Linear Model) : 0.9914 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0158 (months ) Biowin4 (Primary Survey Model) : 3.5264 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2655 Biowin6 (MITI Non-Linear Model): 0.0539 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1688 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): 7.27E-011 Pa (5.45E-013 mm Hg) Log Koa (Koawin est ): 19.238 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.13E+004 Octanol/air (Koa) model: 4.25E+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 = 95.7282 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.341 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 : 7540 Log Koc: 3.877 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 = 2.217 (BCF = 164.9) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 8.72E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.383E+014 hours (5.764E+012 days) Half-Life from Model Lake : 1.509E+015 hours (6.288E+013 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 0.000149 2.68 1000 Water 8.77 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.57 1.3e+004 0 Persistence Time: 2.88e+003 hr
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