Try beta.chemspider
2-(3,5-Dimethyl-1H-pyrazol-4-yl)-6-(4-morpholinyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
Cc1c(c(n[nH]1)C)N2C(=O)c3cccc4c3c(ccc4N5CCOCC5)C2=O
InChI=1S/C21H20N4O3/c1-12-19(13(2)23-22-12)25-20(26)15-5-3-4-14-17(24-8-10-28-11-9-24)7-6-16(18(14)15)21(25)27/h3-7H,8-11H2,1-2H3,(H,22,23)
JBYCKDFHMYZNLQ-UHFFFAOYSA-N
CSID:1700587, http://www.chemspider.com/Chemical-Structure.1700587.html (accessed 14:46, May 21, 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) = 1.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 659.67 (Adapted Stein & Brown method) Melting Pt (deg C): 287.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-015 (Modified Grain method) Subcooled liquid VP: 1.98E-012 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): 24.52 log Kow used: 1.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2506 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.67E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.949E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.33 (KowWin est) Log Kaw used: -13.719 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.049 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1251 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9542 (months ) Biowin4 (Primary Survey Model) : 2.8699 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2881 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1968 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): 2.64E-010 Pa (1.98E-012 mm Hg) Log Koa (Koawin est ): 15.049 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14E+004 Octanol/air (Koa) model: 275 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 = 203.1898 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.632 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 : 153.8 Log Koc: 2.187 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 = 0.320 (BCF = 2.092) log Kow used: 1.33 (estimated) Volatilization from Water: Henry LC: 4.67E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.432E+012 hours (1.013E+011 days) Half-Life from Model Lake : 2.654E+013 hours (1.106E+012 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.004 1.26 1000 Water 38.5 1.44e+003 1000 Soil 61.4 2.88e+003 1000 Sediment 0.091 1.3e+004 0 Persistence Time: 1.35e+003 hr
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