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- Double-bond stereo
(3E)-3-(2,3-Dibromo-5-ethoxy-4-oxo-2,5-cyclohexadien-1-ylidene)-2-(1,3-dihydro-2H-benzimidazol-2-ylidene)propanenitrile
O=C1C(\OCC)=C/C(/C(/Br)=C1/Br)=C\C(\C#N)=C3\Nc2ccccc2N3
InChI=1S/C18H13Br2N3O2/c1-2-25-14-8-10(15(19)16(20)17(14)24)7-11(9-21)18-22-12-5-3-4-6-13(12)23-18/h3-8,22-23H,2H2,1H3/b10-7+
OYAFWOPLXZVXOO-JXMROGBWSA-N
CSID:4814753, http://www.chemspider.com/Chemical-Structure.4814753.html (accessed 15:03, Apr 26, 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) = 2.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.81 (Adapted Stein & Brown method) Melting Pt (deg C): 243.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29E-012 (Modified Grain method) Subcooled liquid VP: 5.37E-010 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): 3.278 log Kow used: 2.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 664.25 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Vinyl/Allyl Ketones Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.257E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.70 (KowWin est) Log Kaw used: -12.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.853 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0663 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8502 (months ) Biowin4 (Primary Survey Model) : 2.9364 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5016 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2329 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): 7.16E-008 Pa (5.37E-010 mm Hg) Log Koa (Koawin est ): 14.853 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 41.9 Octanol/air (Koa) model: 175 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.3098 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.821 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.062180 E-17 cm3/molecule-sec Half-Life = 0.282 Days (at 7E11 mol/cm3) Half-Life = 6.771 Hrs 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 : 289.3 Log Koc: 2.461 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 = 1.382 (BCF = 24.12) log Kow used: 2.70 (estimated) Volatilization from Water: Henry LC: 1.72E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.325E+010 hours (3.052E+009 days) Half-Life from Model Lake : 7.991E+011 hours (3.33E+010 days) Removal In Wastewater Treatment: Total removal: 3.81 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.70 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 0.00025 1.32 1000 Water 12.7 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 0.162 1.3e+004 0 Persistence Time: 2.51e+003 hr
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