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1-{3-[2-(2-Chloro-11-ethyl-5-methyl-6-oxo-6,11-dihydro-5H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-8-yl)ethyl]phenyl}urea
CCN1c2c(ccc(n2)Cl)N(C(=O)c3c1ncc(c3)CCc4cccc(c4)NC(=O)N)C
InChI=1S/C23H23ClN6O2/c1-3-30-20-17(22(31)29(2)18-9-10-19(24)28-21(18)30)12-15(13-26-20)8-7-14-5-4-6-16(11-14)27-23(25)32/h4-6,9-13H,3,7-8H2,1-2H3,(H3,25,27,32)
RMKJJNGAUVCDBG-UHFFFAOYSA-N
CSID:413451, http://www.chemspider.com/Chemical-Structure.413451.html (accessed 22:54, Apr 25, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.15 (Adapted Stein & Brown method) Melting Pt (deg C): 283.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.3E-015 (Modified Grain method) Subcooled liquid VP: 3.14E-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): 1.039 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2398 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.456E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -18.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.874 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3811 Biowin2 (Non-Linear Model) : 0.0052 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3566 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8582 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6195 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2766 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): 4.19E-010 Pa (3.14E-012 mm Hg) Log Koa (Koawin est ): 21.874 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.17E+003 Octanol/air (Koa) model: 1.84E+009 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 = 202.0460 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.635 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 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 : 1.518E+005 Log Koc: 5.181 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 = 2.141 (BCF = 138.4) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 1.6E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.77E+016 hours (3.238E+015 days) Half-Life from Model Lake : 8.477E+017 hours (3.532E+016 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 1.62e-008 1.25 1000 Water 4.44 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.821 3.89e+004 0 Persistence Time: 7.82e+003 hr
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