Try beta.chemspider
- Charge
- Double-bond stereo
4-(4-Chloro-2-{[(2E)-3-(4-fluorophenyl)-2-propenoyl]amino}phenyl)-1-ethylpiperazin-1-ium
Fc1ccc(cc1)\C=C\C(=O)Nc2cc(Cl)ccc2N3CC[NH+](CC3)CC
InChI=1S/C21H23ClFN3O/c1-2-25-11-13-26(14-12-25)20-9-6-17(22)15-19(20)24-21(27)10-5-16-3-7-18(23)8-4-16/h3-10,15H,2,11-14H2,1H3,(H,24,27)/p+1/b10-5+
RLJPDAKQNLSDFK-BJMVGYQFSA-O
CSID:6533189, http://www.chemspider.com/Chemical-Structure.6533189.html (accessed 05:03, Jun 1, 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) = 4.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.57 (Adapted Stein & Brown method) Melting Pt (deg C): 225.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.17E-011 (Modified Grain method) Subcooled liquid VP: 5.8E-009 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): 0.976 log Kow used: 4.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.161 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.72E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.181E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.18 (KowWin est) Log Kaw used: -13.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.681 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6299 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1646 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7657 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2627 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6325 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): 7.73E-007 Pa (5.8E-009 mm Hg) Log Koa (Koawin est ): 17.681 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.88 Octanol/air (Koa) model: 1.18E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.7294 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 212.3894 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.612 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.604 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.244E+005 Log Koc: 5.351 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 = 2.520 (BCF = 331.2) log Kow used: 4.18 (estimated) Volatilization from Water: Henry LC: 7.72E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.494E+012 hours (6.224E+010 days) Half-Life from Model Lake : 1.629E+013 hours (6.789E+011 days) Removal In Wastewater Treatment: Total removal: 38.89 percent Total biodegradation: 0.39 percent Total sludge adsorption: 38.50 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 2.91e-007 1.17 1000 Water 3.88 4.32e+003 1000 Soil 93.5 8.64e+003 1000 Sediment 2.66 3.89e+004 0 Persistence Time: 8.27e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight