Try beta.chemspider
3(2H)-Cinnolinone
c1ccc2c(c1)cc(nn2)O
InChI=1S/C8H6N2O/c11-8-5-6-3-1-2-4-7(6)9-10-8/h1-5H,(H,10,11)
CXUGAWWYKSOLEL-UHFFFAOYSA-N
CSID:204735, http://www.chemspider.com/Chemical-Structure.204735.html (accessed 05:47, May 27, 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) = 1.14 Log Kow (Exper. database match) = 0.68 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 370.48 (Adapted Stein & Brown method) Melting Pt (deg C): 136.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-006 (Modified Grain method) Subcooled liquid VP: 4.29E-005 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): 2.071e+004 log Kow used: 0.68 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11691 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.81E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.999E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.68 (exp database) Log Kaw used: -6.555 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.235 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6780 Biowin2 (Non-Linear Model) : 0.7178 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8762 (weeks ) Biowin4 (Primary Survey Model) : 3.6369 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3083 Biowin6 (MITI Non-Linear Model): 0.1750 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4685 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): 0.00572 Pa (4.29E-005 mm Hg) Log Koa (Koawin est ): 7.235 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000524 Octanol/air (Koa) model: 4.22E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0186 Mackay model : 0.0403 Octanol/air (Koa) model: 0.000337 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.9650 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.167 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs Fraction sorbed to airborne particulates (phi): 0.0294 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 459.6 Log Koc: 2.662 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 = 0.500 (BCF = 3.162) log Kow used: 0.68 (expkow database) Volatilization from Water: Henry LC: 6.81E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.039E+005 hours (4331 days) Half-Life from Model Lake : 1.134E+006 hours (4.725E+004 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.102 2.15 1000 Water 39.7 360 1000 Soil 60.1 720 1000 Sediment 0.076 3.24e+003 0 Persistence Time: 481 hr
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