- Double-bond stereo
(3E)-6-Chloro-3-(4-chlorobenzylidene)-2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one
c1cc(ccc1/C=C/2\CCn3c2nc4cc(ccc4c3=O)Cl)Cl
InChI=1S/C18H12Cl2N2O/c19-13-3-1-11(2-4-13)9-12-7-8-22-17(12)21-16-10-14(20)5-6-15(16)18(22)23/h1-6,9-10H,7-8H2/b12-9+
UJMFNEYJBWFZQW-FMIVXFBMSA-N
CSID:4846284, http://www.chemspider.com/Chemical-Structure.4846284.html (accessed 01:15, Apr 20, 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.34 (Adapted Stein & Brown method) Melting Pt (deg C): 201.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-009 (Modified Grain method) Subcooled liquid VP: 1.08E-007 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): 1.069 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23905 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.252E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -9.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.486 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5005 Biowin2 (Non-Linear Model) : 0.0456 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0067 (months ) Biowin4 (Primary Survey Model) : 3.2920 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0780 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0646 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): 1.44E-005 Pa (1.08E-007 mm Hg) Log Koa (Koawin est ): 13.486 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.208 Octanol/air (Koa) model: 7.52 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.883 Mackay model : 0.943 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.4568 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.895 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.940830 E-17 cm3/molecule-sec Half-Life = 0.082 Days (at 7E11 mol/cm3) Half-Life = 1.973 Hrs Fraction sorbed to airborne particulates (phi): 0.913 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.804E+005 Log Koc: 5.256 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 = 2.730 (BCF = 536.6) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 2.25E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.821E+007 hours (2.009E+006 days) Half-Life from Model Lake : 5.259E+008 hours (2.191E+007 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 0.00113 0.938 1000 Water 7.98 1.44e+003 1000 Soil 85 2.88e+003 1000 Sediment 7.01 1.3e+004 0 Persistence Time: 2.97e+003 hr
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