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- Double-bond stereo
4-[(2E)-2-Benzylidenehydrazino]-6-chloro-2-phenylpyrimidine
Clc1nc(nc(c1)N/N=C/c2ccccc2)c3ccccc3
InChI=1S/C17H13ClN4/c18-15-11-16(22-19-12-13-7-3-1-4-8-13)21-17(20-15)14-9-5-2-6-10-14/h1-12H,(H,20,21,22)/b19-12+
PXENSMHNBTZVCX-XDHOZWIPSA-N
CSID:7866500, http://www.chemspider.com/Chemical-Structure.7866500.html (accessed 16:24, May 4, 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) = 3.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.54 (Adapted Stein & Brown method) Melting Pt (deg C): 185.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-008 (Modified Grain method) Subcooled liquid VP: 5.34E-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): 10.02 log Kow used: 3.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.6518 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.99E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.541E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.56 (KowWin est) Log Kaw used: -7.486 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.046 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6743 Biowin2 (Non-Linear Model) : 0.5515 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3542 (weeks-months) Biowin4 (Primary Survey Model) : 3.2467 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1196 Biowin6 (MITI Non-Linear Model): 0.0065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1465 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): 7.12E-005 Pa (5.34E-007 mm Hg) Log Koa (Koawin est ): 11.046 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0421 Octanol/air (Koa) model: 0.0273 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.603 Mackay model : 0.771 Octanol/air (Koa) model: 0.686 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.2110 E-12 cm3/molecule-sec Half-Life = 0.703 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.438 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.687 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.257E+004 Log Koc: 4.629 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 = 2.038 (BCF = 109.2) log Kow used: 3.56 (estimated) Volatilization from Water: Henry LC: 7.99E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.288E+006 hours (5.365E+004 days) Half-Life from Model Lake : 1.405E+007 hours (5.853E+005 days) Removal In Wastewater Treatment: Total removal: 14.47 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.27 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 0.0172 16.9 1000 Water 11.7 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.977 8.1e+003 0 Persistence Time: 1.81e+003 hr
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