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- Double-bond stereo
[(2Z)-3-(4-Bromophenyl)-3-(4-methyl-1-piperazinyl)-2-propen-1-ylidene]malononitrile
CN1CCN(CC1)/C(=C\C=C(C#N)C#N)/c2ccc(cc2)Br
InChI=1S/C17H17BrN4/c1-21-8-10-22(11-9-21)17(7-2-14(12-19)13-20)15-3-5-16(18)6-4-15/h2-7H,8-11H2,1H3/b17-7-
WAMOBYJUMCNMDM-IDUWFGFVSA-N
CSID:4865734, http://www.chemspider.com/Chemical-Structure.4865734.html (accessed 11:20, Jul 8, 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) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.43 (Adapted Stein & Brown method) Melting Pt (deg C): 200.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-009 (Modified Grain method) Subcooled liquid VP: 1.21E-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): 179 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7825e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.438E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -13.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.690 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6706 Biowin2 (Non-Linear Model) : 0.7503 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5993 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4724 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0857 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4020 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): 1.61E-005 Pa (1.21E-007 mm Hg) Log Koa (Koawin est ): 15.690 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.186 Octanol/air (Koa) model: 1.2E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.87 Mackay model : 0.937 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 181.1485 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.709 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.024300 E-17 cm3/molecule-sec Half-Life = 47.160 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.464E+004 Log Koc: 4.810 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 = 1.318 (BCF = 20.8) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 2.08E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.32E+011 hours (2.217E+010 days) Half-Life from Model Lake : 5.804E+012 hours (2.418E+011 days) Removal In Wastewater Treatment: Total removal: 3.49 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.38 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 5.9e-008 1.42 1000 Water 10.5 4.32e+003 1000 Soil 89.4 8.64e+003 1000 Sediment 0.121 3.89e+004 0 Persistence Time: 5.17e+003 hr
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