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12-[2-(Dimethylamino)ethyl]-2,3-dimethoxy[1,3]dioxolo[4,5-g]isoquinolino[4,3-c]cinnolin-13(12H)-one
CN(C)CCN1C2=C(C3=CC(=C(C=C3C1=O)OC)OC)N=NC4=CC5=C(C=C42)OCO5
InChI=1S/C22H22N4O5/c1-25(2)5-6-26-21-14-9-18-19(31-11-30-18)10-15(14)23-24-20(21)12-7-16(28-3)17(29-4)8-13(12)22(26)27/h7-10H,5-6,11H2,1-4H3
VQKWAUROYFTROF-UHFFFAOYSA-N
CSID:8246391, http://www.chemspider.com/Chemical-Structure.8246391.html (accessed 09:38, Apr 23, 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) = 2.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.19 (Adapted Stein & Brown method) Melting Pt (deg C): 249.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.99E-013 (Modified Grain method) Subcooled liquid VP: 2.72E-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): 12.49 log Kow used: 2.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.51045 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.44E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.446E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.13 (KowWin est) Log Kaw used: -18.852 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.982 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8371 Biowin2 (Non-Linear Model) : 0.1483 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4238 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4114 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3853 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8626 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): 3.63E-008 Pa (2.72E-010 mm Hg) Log Koa (Koawin est ): 20.982 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 82.7 Octanol/air (Koa) model: 2.36E+008 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 = 165.2428 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.777 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs 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 : 1.792E+004 Log Koc: 4.253 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 = 0.939 (BCF = 8.687) log Kow used: 2.13 (estimated) Volatilization from Water: Henry LC: 3.44E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.498E+017 hours (1.458E+016 days) Half-Life from Model Lake : 3.816E+018 hours (1.59E+017 days) Removal In Wastewater Treatment: Total removal: 2.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.29 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 7.59e-011 0.641 1000 Water 19.9 4.32e+003 1000 Soil 80 8.64e+003 1000 Sediment 0.096 3.89e+004 0 Persistence Time: 3.39e+003 hr
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