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3-(4-Bromophenyl)-7,7-dimethyl-4,6,7,8-tetrahydro-5(1H)-cinnolinone
CC1(CC2=C(CC(=NN2)c3ccc(cc3)Br)C(=O)C1)C
InChI=1S/C16H17BrN2O/c1-16(2)8-14-12(15(20)9-16)7-13(18-19-14)10-3-5-11(17)6-4-10/h3-6,19H,7-9H2,1-2H3
BPFWHSDBBPYSOT-UHFFFAOYSA-N
CSID:3663822, http://www.chemspider.com/Chemical-Structure.3663822.html (accessed 04:09, Jul 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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.83 (Adapted Stein & Brown method) Melting Pt (deg C): 170.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-007 (Modified Grain method) Subcooled liquid VP: 4.53E-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): 1.143 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.39278 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.15E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.354E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -11.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.177 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3566 Biowin2 (Non-Linear Model) : 0.0068 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0196 (months ) Biowin4 (Primary Survey Model) : 2.9707 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0819 Biowin6 (MITI Non-Linear Model): 0.0271 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7681 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): 0.000604 Pa (4.53E-006 mm Hg) Log Koa (Koawin est ): 16.177 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00497 Octanol/air (Koa) model: 3.69E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.152 Mackay model : 0.284 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.3159 E-12 cm3/molecule-sec Half-Life = 3.226 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 38.708 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.218 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.093E+004 Log Koc: 4.321 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 = 2.763 (BCF = 579.3) log Kow used: 4.50 (estimated) Volatilization from Water: Henry LC: 5.15E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.072E+010 hours (8.634E+008 days) Half-Life from Model Lake : 2.261E+011 hours (9.419E+009 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 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 2.8e-007 77.4 1000 Water 7.68 1.44e+003 1000 Soil 84.7 2.88e+003 1000 Sediment 7.58 1.3e+004 0 Persistence Time: 3.09e+003 hr
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