- Double-bond stereo
N,N-Dimethyl-4-[(E)-2-(4-pyridinyl)vinyl]aniline
CN(C)c1ccc(cc1)/C=C/c2ccncc2
InChI=1S/C15H16N2/c1-17(2)15-7-5-13(6-8-15)3-4-14-9-11-16-12-10-14/h3-12H,1-2H3/b4-3+
LIXUVTQYCRSIET-ONEGZZNKSA-N
CSID:599680, http://www.chemspider.com/Chemical-Structure.599680.html (accessed 16:26, Oct 4, 2023)
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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.09 (Adapted Stein & Brown method) Melting Pt (deg C): 105.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.35E-005 (Modified Grain method) Subcooled liquid VP: 0.000266 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): 32.62 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1324.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.936E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -6.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.489 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2809 Biowin2 (Non-Linear Model) : 0.0173 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2345 (months ) Biowin4 (Primary Survey Model) : 3.2174 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0054 Biowin6 (MITI Non-Linear Model): 0.0149 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6673 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): 0.0355 Pa (0.000266 mm Hg) Log Koa (Koawin est ): 10.489 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.46E-005 Octanol/air (Koa) model: 0.00757 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00305 Mackay model : 0.00672 Octanol/air (Koa) model: 0.377 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 258.9296 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 266.5296 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.742 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.894 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 130.971 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 65.486 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00488 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9702 Log Koc: 3.987 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 = 2.005 (BCF = 101.2) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 2.57E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.412E+005 hours (1.422E+004 days) Half-Life from Model Lake : 3.722E+006 hours (1.551E+005 days) Removal In Wastewater Treatment: Total removal: 13.26 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.08 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 0.0077 0.682 1000 Water 11.2 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 0.988 1.3e+004 0 Persistence Time: 2.19e+003 hr
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