Try beta.chemspider
N'-[(3,5-Dibromo-6-oxo-2,4-cyclohexadien-1-ylidene)methyl]-2-methyl-4-quinolinecarbohydrazide
CC1=CC(=C2C=CC=CC2=N1)C(=O)NNC=C1C=C(Br)C=C(Br)C1=O
InChI=1S/C18H13Br2N3O2/c1-10-6-14(13-4-2-3-5-16(13)22-10)18(25)23-21-9-11-7-12(19)8-15(20)17(11)24/h2-9,21H,1H3,(H,23,25)
WUYLAOYMGOZIDQ-UHFFFAOYSA-N
CSID:5213593, http://www.chemspider.com/Chemical-Structure.5213593.html (accessed 13:05, May 30, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.29 (Adapted Stein & Brown method) Melting Pt (deg C): 261.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-013 (Modified Grain method) Subcooled liquid VP: 5.7E-011 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): 4.915 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17388 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.835E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -17.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.750 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4962 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1363 (months ) Biowin4 (Primary Survey Model) : 3.1596 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6263 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0929 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): 7.6E-009 Pa (5.7E-011 mm Hg) Log Koa (Koawin est ): 20.750 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 395 Octanol/air (Koa) model: 1.38E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.2875 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.280 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.137900 E-17 cm3/molecule-sec Half-Life = 8.310 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.551E+004 Log Koc: 4.407 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 = 1.463 (BCF = 29.01) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 2.81E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.484E+016 hours (1.868E+015 days) Half-Life from Model Lake : 4.892E+017 hours (2.038E+016 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 4.15e-009 2.53 1000 Water 11.8 1.44e+003 1000 Soil 88 2.88e+003 1000 Sediment 0.191 1.3e+004 0 Persistence Time: 2.59e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight