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- Double-bond stereo
4-(4-Chlorophenyl)-5-[(E)-(4-fluorophenyl)diazenyl]-2-methylpyrimidine
Cc1ncc(c(n1)c2ccc(cc2)Cl)/N=N/c3ccc(cc3)F
InChI=1S/C17H12ClFN4/c1-11-20-10-16(23-22-15-8-6-14(19)7-9-15)17(21-11)12-2-4-13(18)5-3-12/h2-10H,1H3/b23-22+
PQYSENIJURXATI-GHVJWSGMSA-N
CSID:3033890, http://www.chemspider.com/Chemical-Structure.3033890.html (accessed 22:11, May 5, 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) = 5.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.39 (Adapted Stein & Brown method) Melting Pt (deg C): 175.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-008 (Modified Grain method) Subcooled liquid VP: 1.01E-006 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): 0.1112 log Kow used: 5.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.902 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.84E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.067E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.21 (KowWin est) Log Kaw used: -7.622 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5876 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4883 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1031 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1669 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7968 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): 0.000135 Pa (1.01E-006 mm Hg) Log Koa (Koawin est ): 12.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0223 Octanol/air (Koa) model: 1.67 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.446 Mackay model : 0.641 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.1175 E-12 cm3/molecule-sec Half-Life = 5.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 60.614 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.543 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.47E+004 Log Koc: 4.540 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 = 1.000 (BCF = 10) log Kow used: 5.21 (estimated) Volatilization from Water: Henry LC: 5.84E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.812E+006 hours (7.551E+004 days) Half-Life from Model Lake : 1.977E+007 hours (8.238E+005 days) Removal In Wastewater Treatment: Total removal: 83.33 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.62 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 0.00161 121 1000 Water 2.53 4.32e+003 1000 Soil 78.1 8.64e+003 1000 Sediment 19.4 3.89e+004 0 Persistence Time: 1e+004 hr
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