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N-[3-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)propyl]-N-(2-methoxy-4-methylphenyl)-2-thiophenecarboxamide
Cc1ccc(c(c1)OC)N(CCCN2C(=O)c3cccc4c3c(ccc4)C2=O)C(=O)c5cccs5
InChI=1S/C28H24N2O4S/c1-18-12-13-22(23(17-18)34-2)29(28(33)24-11-5-16-35-24)14-6-15-30-26(31)20-9-3-7-19-8-4-10-21(25(19)20)27(30)32/h3-5,7-13,16-17H,6,14-15H2,1-2H3
KLTGZEDOABHZNI-UHFFFAOYSA-N
CSID:3179656, http://www.chemspider.com/Chemical-Structure.3179656.html (accessed 18:51, Jul 6, 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) = 5.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 742.57 (Adapted Stein & Brown method) Melting Pt (deg C): 325.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.75E-018 (Modified Grain method) Subcooled liquid VP: 1.19E-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): 0.001963 log Kow used: 5.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00062724 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.66E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.543E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.33 (KowWin est) Log Kaw used: -14.720 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.050 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9136 Biowin2 (Non-Linear Model) : 0.8381 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9411 (months ) Biowin4 (Primary Survey Model) : 3.3626 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1189 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0723 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): 1.59E-012 Pa (1.19E-014 mm Hg) Log Koa (Koawin est ): 20.050 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E+006 Octanol/air (Koa) model: 2.75E+007 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 = 73.1530 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.755 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 : 3.881E+005 Log Koc: 5.589 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 = 3.403 (BCF = 2530) log Kow used: 5.33 (estimated) Volatilization from Water: Henry LC: 4.66E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.766E+013 hours (1.152E+012 days) Half-Life from Model Lake : 3.017E+014 hours (1.257E+013 days) Removal In Wastewater Treatment: Total removal: 85.72 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.99 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 0.0195 3.51 1000 Water 5.35 1.44e+003 1000 Soil 61.8 2.88e+003 1000 Sediment 32.8 1.3e+004 0 Persistence Time: 3.42e+003 hr
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