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2-(2,6-Dibromophenyl)-3-[4-(dimethylamino)phenyl]acrylonitrile
CN(C)c1ccc(cc1)C=C(C#N)c2c(cccc2Br)Br
InChI=1S/C17H14Br2N2/c1-21(2)14-8-6-12(7-9-14)10-13(11-20)17-15(18)4-3-5-16(17)19/h3-10H,1-2H3
ZILMSJOTOQOOPU-UHFFFAOYSA-N
CSID:307668, http://www.chemspider.com/Chemical-Structure.307668.html (accessed 02:27, 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) = 5.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.31 (Adapted Stein & Brown method) Melting Pt (deg C): 177.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-008 (Modified Grain method) Subcooled liquid VP: 5.41E-007 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): 0.02722 log Kow used: 5.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.4225 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.96E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.748E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.56 (KowWin est) Log Kaw used: -7.546 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.106 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4353 Biowin2 (Non-Linear Model) : 0.0243 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6925 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6016 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1112 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1394 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): 7.21E-005 Pa (5.41E-007 mm Hg) Log Koa (Koawin est ): 13.106 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0416 Octanol/air (Koa) model: 3.13 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.6 Mackay model : 0.769 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.4336 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.593 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.260000 E-17 cm3/molecule-sec Half-Life = 0.910 Days (at 7E11 mol/cm3) Half-Life = 21.829 Hrs Fraction sorbed to airborne particulates (phi): 0.685 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.606E+004 Log Koc: 4.206 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 = 3.581 (BCF = 3812) log Kow used: 5.56 (estimated) Volatilization from Water: Henry LC: 6.96E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.695E+006 hours (7.064E+004 days) Half-Life from Model Lake : 1.849E+007 hours (7.706E+005 days) Removal In Wastewater Treatment: Total removal: 88.99 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.24 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 0.00183 1.12 1000 Water 2.05 4.32e+003 1000 Soil 66.3 8.64e+003 1000 Sediment 31.7 3.89e+004 0 Persistence Time: 9.96e+003 hr
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