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5-Chloro-2,3-diphenylpyrazine
c1ccc(cc1)c2c(nc(cn2)Cl)c3ccccc3
InChI=1S/C16H11ClN2/c17-14-11-18-15(12-7-3-1-4-8-12)16(19-14)13-9-5-2-6-10-13/h1-11H
VUGNCPVAXWZTOL-UHFFFAOYSA-N
CSID:2888060, http://www.chemspider.com/Chemical-Structure.2888060.html (accessed 00:56, Jul 6, 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) = 4.11 Log Kow (Exper. database match) = 4.05 Exper. Ref: Yamagami,C et al. (1999) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.54 (Adapted Stein & Brown method) Melting Pt (deg C): 156.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85E-007 (Modified Grain method) Subcooled liquid VP: 4.11E-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): 6.631 log Kow used: 4.05 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4951 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.05E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.792E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (exp database) Log Kaw used: -4.483 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.533 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6943 Biowin2 (Non-Linear Model) : 0.6908 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4471 (weeks-months) Biowin4 (Primary Survey Model) : 3.3073 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0152 Biowin6 (MITI Non-Linear Model): 0.0168 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1796 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): 0.000548 Pa (4.11E-006 mm Hg) Log Koa (Koawin est ): 8.533 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00547 Octanol/air (Koa) model: 8.38E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.165 Mackay model : 0.305 Octanol/air (Koa) model: 0.00666 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.1923 E-12 cm3/molecule-sec Half-Life = 2.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.720 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.235 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.231E+004 Log Koc: 4.626 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 = 2.419 (BCF = 262.1) log Kow used: 4.05 (expkow database) Volatilization from Water: Henry LC: 8.05E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1189 hours (49.56 days) Half-Life from Model Lake : 1.311E+004 hours (546.4 days) Removal In Wastewater Treatment: Total removal: 32.42 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.05 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.774 49.4 1000 Water 14.7 900 1000 Soil 80.7 1.8e+003 1000 Sediment 3.89 8.1e+003 0 Persistence Time: 1.32e+003 hr
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