Try beta.chemspider
- Double-bond stereo
(6Z)-2,4-Dibromo-6-[(1,2-dihydro-5-acenaphthylenylamino)methylene]-2,4-cyclohexadien-1-one
c1cc2c3c(ccc(c3c1)N/C=C\4/C=C(C=C(C4=O)Br)Br)CC2
InChI=1S/C19H13Br2NO/c20-14-8-13(19(23)16(21)9-14)10-22-17-7-6-12-5-4-11-2-1-3-15(17)18(11)12/h1-3,6-10,22H,4-5H2/b13-10-
KMOCWJKRNKNJJS-RAXLEYEMSA-N
CSID:5005114, http://www.chemspider.com/Chemical-Structure.5005114.html (accessed 16:26, Jul 1, 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) = 4.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.45 (Adapted Stein & Brown method) Melting Pt (deg C): 205.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.78E-010 (Modified Grain method) Subcooled liquid VP: 6.39E-008 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): 1.991 log Kow used: 4.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.2409 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.217E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.68 (KowWin est) Log Kaw used: -8.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.774 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6106 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3063 (weeks-months) Biowin4 (Primary Survey Model) : 3.3175 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1370 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5114 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): 8.52E-006 Pa (6.39E-008 mm Hg) Log Koa (Koawin est ): 12.774 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.352 Octanol/air (Koa) model: 1.46 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.927 Mackay model : 0.966 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 344.2054 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.374 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.842900 E-17 cm3/molecule-sec Half-Life = 0.106 Days (at 7E11 mol/cm3) Half-Life = 2.537 Hrs Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.742E+004 Log Koc: 4.829 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 = 2.907 (BCF = 808.1) log Kow used: 4.68 (estimated) Volatilization from Water: Henry LC: 1.97E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.171E+006 hours (2.571E+005 days) Half-Life from Model Lake : 6.732E+007 hours (2.805E+006 days) Removal In Wastewater Treatment: Total removal: 65.05 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.46 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 0.0117 0.576 1000 Water 12 900 1000 Soil 74.5 1.8e+003 1000 Sediment 13.5 8.1e+003 0 Persistence Time: 1.53e+003 hr
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