Try beta.chemspider
3-Phenylpyridazine
c1ccc(cc1)c2cccnn2
InChI=1S/C10H8N2/c1-2-5-9(6-3-1)10-7-4-8-11-12-10/h1-8H
XWSSUYOEOWLFEI-UHFFFAOYSA-N
CSID:167914, http://www.chemspider.com/Chemical-Structure.167914.html (accessed 08:44, May 13, 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) = 1.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 333.47 (Adapted Stein & Brown method) Melting Pt (deg C): 95.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.68E-005 (Modified Grain method) Subcooled liquid VP: 0.000324 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): 2496 log Kow used: 1.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3995.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.20E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.500E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (KowWin est) Log Kaw used: -5.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.746 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8013 Biowin2 (Non-Linear Model) : 0.9302 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8760 (weeks ) Biowin4 (Primary Survey Model) : 3.6273 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3132 Biowin6 (MITI Non-Linear Model): 0.2646 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2908 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): 0.0432 Pa (0.000324 mm Hg) Log Koa (Koawin est ): 6.746 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.94E-005 Octanol/air (Koa) model: 1.37E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0025 Mackay model : 0.00552 Octanol/air (Koa) model: 0.000109 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.7869 E-12 cm3/molecule-sec Half-Life = 2.824 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 33.894 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00401 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 677.5 Log Koc: 2.831 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 = 0.612 (BCF = 4.095) log Kow used: 1.70 (estimated) Volatilization from Water: Henry LC: 2.2E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3327 hours (138.6 days) Half-Life from Model Lake : 3.64E+004 hours (1517 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.12 67.8 1000 Water 30.9 360 1000 Soil 66.9 720 1000 Sediment 0.0831 3.24e+003 0 Persistence Time: 506 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight