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3-Chloro-4-[(3,5-dimethylphenyl)amino]-1-(1-naphthyl)-1H-pyrrole-2,5-dione
Cc1cc(cc(c1)NC2=C(C(=O)N(C2=O)c3cccc4c3cccc4)Cl)C
InChI=1S/C22H17ClN2O2/c1-13-10-14(2)12-16(11-13)24-20-19(23)21(26)25(22(20)27)18-9-5-7-15-6-3-4-8-17(15)18/h3-12,24H,1-2H3
ZCSQSQHIQGFDSB-UHFFFAOYSA-N
CSID:2071107, http://www.chemspider.com/Chemical-Structure.2071107.html (accessed 00:05, 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) = 5.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.46 (Adapted Stein & Brown method) Melting Pt (deg C): 260.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-013 (Modified Grain method) Subcooled liquid VP: 6.36E-011 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): 0.1411 log Kow used: 5.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.034454 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 : 6.60E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.939E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.24 (KowWin est) Log Kaw used: -9.569 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.809 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3323 Biowin2 (Non-Linear Model) : 0.0070 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9086 (months ) Biowin4 (Primary Survey Model) : 2.9580 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4005 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1542 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): 8.48E-009 Pa (6.36E-011 mm Hg) Log Koa (Koawin est ): 14.809 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 354 Octanol/air (Koa) model: 158 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 = 339.5177 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.683 Min 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 : 9.7E+004 Log Koc: 4.987 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 = 3.338 (BCF = 2180) log Kow used: 5.24 (estimated) Volatilization from Water: Henry LC: 6.6E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.722E+008 hours (7.175E+006 days) Half-Life from Model Lake : 1.879E+009 hours (7.828E+007 days) Removal In Wastewater Treatment: Total removal: 83.98 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.26 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 0.0135 0.755 1000 Water 7.11 1.44e+003 1000 Soil 56.7 2.88e+003 1000 Sediment 36.2 1.3e+004 0 Persistence Time: 2.54e+003 hr
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