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[2-Chloro-4-(3,5-dioxo-4,5-dihydro-1,2,4-triazin-2(3H)-yl)phenyl](4-chlorophenyl)acetonitrile
c1cc(ccc1C(C#N)c2ccc(cc2Cl)n3c(=O)[nH]c(=O)cn3)Cl
InChI=1S/C17H10Cl2N4O2/c18-11-3-1-10(2-4-11)14(8-20)13-6-5-12(7-15(13)19)23-17(25)22-16(24)9-21-23/h1-7,9,14H,(H,22,24,25)
QUUTUGLQZLNABV-UHFFFAOYSA-N
CSID:53093, http://www.chemspider.com/Chemical-Structure.53093.html (accessed 03:17, 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) = 2.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.01 (Adapted Stein & Brown method) Melting Pt (deg C): 278.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.13E-015 (Modified Grain method) Subcooled liquid VP: 5.82E-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): 7.293 log Kow used: 2.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2881 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.147E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.95 (KowWin est) Log Kaw used: -11.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.037 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5120 Biowin2 (Non-Linear Model) : 0.1574 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8789 (months ) Biowin4 (Primary Survey Model) : 2.9134 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2539 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5639 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): 7.76E-010 Pa (5.82E-012 mm Hg) Log Koa (Koawin est ): 14.037 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.87E+003 Octanol/air (Koa) model: 26.7 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 = 14.9851 E-12 cm3/molecule-sec Half-Life = 0.714 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.565 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 : 5837 Log Koc: 3.766 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 = 1.575 (BCF = 37.58) log Kow used: 2.95 (estimated) Volatilization from Water: Henry LC: 2E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.655E+009 hours (2.356E+008 days) Half-Life from Model Lake : 6.169E+010 hours (2.571E+009 days) Removal In Wastewater Treatment: Total removal: 5.29 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.17 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 0.127 17.1 1000 Water 12.6 1.44e+003 1000 Soil 87 2.88e+003 1000 Sediment 0.28 1.3e+004 0 Persistence Time: 2.18e+003 hr
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