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- Double-bond stereo
1-[4-({[(2E)-3-(8-Chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-propenoyl]amino}methyl)benzyl]pyrrolidinium
O=C(NCc1ccc(cc1)C[NH+]2CCCC2)\C=C\c4cc(Cl)c3OCCOc3c4
InChI=1S/C23H25ClN2O3/c24-20-13-19(14-21-23(20)29-12-11-28-21)7-8-22(27)25-15-17-3-5-18(6-4-17)16-26-9-1-2-10-26/h3-8,13-14H,1-2,9-12,15-16H2,(H,25,27)/p+1/b8-7+
CFQGHILJCLBFOV-BQYQJAHWSA-O
CSID:7816335, http://www.chemspider.com/Chemical-Structure.7816335.html (accessed 20:00, Jul 5, 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) = 2.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.98 (Adapted Stein & Brown method) Melting Pt (deg C): 243.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-012 (Modified Grain method) Subcooled liquid VP: 5.31E-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): 10.85 log Kow used: 2.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1930.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.132E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.78 (KowWin est) Log Kaw used: -13.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.079 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2503 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7871 (months ) Biowin4 (Primary Survey Model) : 3.0493 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4059 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7464 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): 7.08E-008 Pa (5.31E-010 mm Hg) Log Koa (Koawin est ): 16.079 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 42.4 Octanol/air (Koa) model: 2.94E+003 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 = 233.3359 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.550 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.705750 E-17 cm3/molecule-sec Half-Life = 0.309 Days (at 7E11 mol/cm3) Half-Life = 7.422 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 : 1.271E+004 Log Koc: 4.104 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 = 1.437 (BCF = 27.36) log Kow used: 2.78 (estimated) Volatilization from Water: Henry LC: 1.23E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.673E+011 hours (4.03E+010 days) Half-Life from Model Lake : 1.055E+013 hours (4.397E+011 days) Removal In Wastewater Treatment: Total removal: 4.20 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.09 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 1.78e-005 0.958 1000 Water 12 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 0.182 1.3e+004 0 Persistence Time: 2.57e+003 hr
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