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N-[3-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)propyl]-4-methoxy-N-(4-methylphenyl)benzamide
Cc1ccc(cc1)N(CCCN2C(=O)c3cccc4c3c(ccc4)C2=O)C(=O)c5ccc(cc5)OC
InChI=1S/C30H26N2O4/c1-20-10-14-23(15-11-20)31(28(33)22-12-16-24(36-2)17-13-22)18-5-19-32-29(34)25-8-3-6-21-7-4-9-26(27(21)25)30(32)35/h3-4,6-17H,5,18-19H2,1-2H3
AFZVRIBOXJFQTO-UHFFFAOYSA-N
CSID:3103314, http://www.chemspider.com/Chemical-Structure.3103314.html (accessed 21:07, Jul 5, 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) = 5.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 736.85 (Adapted Stein & Brown method) Melting Pt (deg C): 323.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.34E-018 (Modified Grain method) Subcooled liquid VP: 1.7E-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): 0.001506 log Kow used: 5.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00024807 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.57E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.069E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.51 (KowWin est) Log Kaw used: -14.455 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.965 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9164 Biowin2 (Non-Linear Model) : 0.8494 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9545 (months ) Biowin4 (Primary Survey Model) : 3.3713 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0845 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2632 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): 2.27E-012 Pa (1.7E-014 mm Hg) Log Koa (Koawin est ): 19.965 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E+006 Octanol/air (Koa) model: 2.26E+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 = 69.9223 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.836 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 : 7.011E+005 Log Koc: 5.846 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 = 3.542 (BCF = 3480) log Kow used: 5.51 (estimated) Volatilization from Water: Henry LC: 8.57E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.495E+013 hours (6.227E+011 days) Half-Life from Model Lake : 1.63E+014 hours (6.793E+012 days) Removal In Wastewater Treatment: Total removal: 88.41 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.66 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 0.0208 3.67 1000 Water 4.51 1.44e+003 1000 Soil 56.1 2.88e+003 1000 Sediment 39.4 1.3e+004 0 Persistence Time: 3.68e+003 hr
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