Try beta.chemspider
2-[3-(1,3-Benzodioxol-5-ylmethyl)-2,5-dioxo-1-phenyl-4-imidazolidinyl]-N-(4-ethoxyphenyl)acetamide
CCOc1ccc(cc1)NC(=O)CC2C(=O)N(C(=O)N2Cc3ccc4c(c3)OCO4)c5ccccc5
InChI=1S/C27H25N3O6/c1-2-34-21-11-9-19(10-12-21)28-25(31)15-22-26(32)30(20-6-4-3-5-7-20)27(33)29(22)16-18-8-13-23-24(14-18)36-17-35-23/h3-14,22H,2,15-17H2,1H3,(H,28,31)
OISOIWGXTCRTSA-UHFFFAOYSA-N
CSID:3839146, http://www.chemspider.com/Chemical-Structure.3839146.html (accessed 00:25, May 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) = 1.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 745.09 (Adapted Stein & Brown method) Melting Pt (deg C): 327.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.92E-018 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 96.73 log Kow used: 1.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.088671 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.600E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.11 (KowWin est) Log Kaw used: -16.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.131 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2909 Biowin2 (Non-Linear Model) : 0.0174 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0142 (months ) Biowin4 (Primary Survey Model) : 3.4123 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1401 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0117 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): 1.36E-012 Pa (1.02E-014 mm Hg) Log Koa (Koawin est ): 17.131 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E+006 Octanol/air (Koa) model: 3.32E+004 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 = 326.0659 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.618 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs 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 : 966.3 Log Koc: 2.985 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 = 0.156 (BCF = 1.432) log Kow used: 1.11 (estimated) Volatilization from Water: Henry LC: 2.33E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.548E+014 hours (2.312E+013 days) Half-Life from Model Lake : 6.053E+015 hours (2.522E+014 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.00491 0.617 1000 Water 42.7 1.44e+003 1000 Soil 57.2 2.88e+003 1000 Sediment 0.0938 1.3e+004 0 Persistence Time: 1.21e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight