Try beta.chemspider
- Double-bond stereo
N-{(2E)-4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]-2-buten-1-yl}-4-(2-pyridinyl)benzamide
C1CN(CCN1C/C=C/CNC(=O)C2=CC=C(C=C2)C3=CC=CC=N3)C4=C(C(=CC=C4)Cl)Cl
InChI=1S/C26H26Cl2N4O/c27-22-6-5-8-24(25(22)28)32-18-16-31(17-19-32)15-4-3-14-30-26(33)21-11-9-20(10-12-21)23-7-1-2-13-29-23/h1-13H,14-19H2,(H,30,33)/b4-3+
ZMYOIZHRXABMFZ-ONEGZZNKSA-N
CSID:9652008, http://www.chemspider.com/Chemical-Structure.9652008.html (accessed 14:46, Apr 24, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.61 (Adapted Stein & Brown method) Melting Pt (deg C): 283.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.47E-015 (Modified Grain method) Subcooled liquid VP: 3.24E-012 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): 0.03094 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.186 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.152E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -17.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.369 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2014 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9441 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4332 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5038 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6698 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): 4.32E-010 Pa (3.24E-012 mm Hg) Log Koa (Koawin est ): 22.369 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.94E+003 Octanol/air (Koa) model: 5.74E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.9833 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 224.5833 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.592 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.572 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 2.947E+006 Log Koc: 6.469 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 = 3.342 (BCF = 2199) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 1.86E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.907E+015 hours (2.878E+014 days) Half-Life from Model Lake : 7.535E+016 hours (3.139E+015 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 1.39e-007 0.759 1000 Water 2.45 4.32e+003 1000 Soil 77.2 8.64e+003 1000 Sediment 20.4 3.89e+004 0 Persistence Time: 1.02e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight