Try beta.chemspider
- Double-bond stereo
N-[(1Z)-3-{[2-(1H-Benzimidazol-2-yl)ethyl]amino}-1-(4-chlorophenyl)-3-oxo-1-propen-2-yl]benzamide
c1ccc(cc1)C(=O)N/C(=C\c2ccc(cc2)Cl)/C(=O)NCCc3[nH]c4ccccc4n3
InChI=1S/C25H21ClN4O2/c26-19-12-10-17(11-13-19)16-22(30-24(31)18-6-2-1-3-7-18)25(32)27-15-14-23-28-20-8-4-5-9-21(20)29-23/h1-13,16H,14-15H2,(H,27,32)(H,28,29)(H,30,31)/b22-16-
HEZODFJBBDTQPC-JWGURIENSA-N
CSID:4455091, http://www.chemspider.com/Chemical-Structure.4455091.html (accessed 22:29, 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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 783.16 (Adapted Stein & Brown method) Melting Pt (deg C): 344.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-019 (Modified Grain method) Subcooled liquid VP: 9.43E-016 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): 0.2085 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9394 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.981E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (KowWin est) Log Kaw used: -15.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.802 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9564 Biowin2 (Non-Linear Model) : 0.9194 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8481 (months ) Biowin4 (Primary Survey Model) : 3.3877 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2453 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8937 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): 1.26E-013 Pa (9.43E-016 mm Hg) Log Koa (Koawin est ): 19.802 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.39E+007 Octanol/air (Koa) model: 1.56E+007 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 = 127.6296 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.006 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 4.821E+005 Log Koc: 5.683 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 = 2.804 (BCF = 636.5) log Kow used: 4.55 (estimated) Volatilization from Water: Henry LC: 1.37E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.014E+013 hours (3.756E+012 days) Half-Life from Model Lake : 9.834E+014 hours (4.097E+013 days) Removal In Wastewater Treatment: Total removal: 58.63 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.09 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 0.0323 1.74 1000 Water 10.5 1.44e+003 1000 Soil 77.7 2.88e+003 1000 Sediment 11.7 1.3e+004 0 Persistence Time: 2.07e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight