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1-Benzyl-3-chloro-4-[(2,5-dimethoxyphenyl)amino]-1H-pyrrole-2,5-dione
COc1ccc(c(c1)NC2=C(C(=O)N(C2=O)Cc3ccccc3)Cl)OC
InChI=1S/C19H17ClN2O4/c1-25-13-8-9-15(26-2)14(10-13)21-17-16(20)18(23)22(19(17)24)11-12-6-4-3-5-7-12/h3-10,21H,11H2,1-2H3
LFQDRZKYWOBANR-UHFFFAOYSA-N
CSID:888968, http://www.chemspider.com/Chemical-Structure.888968.html (accessed 15:12, May 11, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.28 (Adapted Stein & Brown method) Melting Pt (deg C): 244.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-012 (Modified Grain method) Subcooled liquid VP: 5.22E-010 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): 1.579 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.504 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.69E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.866E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -12.563 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.613 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6168 Biowin2 (Non-Linear Model) : 0.5623 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9729 (months ) Biowin4 (Primary Survey Model) : 3.2600 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1522 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1879 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): 6.96E-008 Pa (5.22E-010 mm Hg) Log Koa (Koawin est ): 16.613 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 43.1 Octanol/air (Koa) model: 1.01E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.1864 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.578 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.025025 E-17 cm3/molecule-sec Half-Life = 45.794 Days (at 7E11 mol/cm3) 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 : 2290 Log Koc: 3.360 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 = 2.415 (BCF = 260.1) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 6.69E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.69E+011 hours (7.041E+009 days) Half-Life from Model Lake : 1.843E+012 hours (7.681E+010 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 8.61e-005 1.15 1000 Water 8.44 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 2.86 1.3e+004 0 Persistence Time: 2.93e+003 hr
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