Try beta.chemspider
N-(4-Chlorophenyl)-2-cyano-2-(1,3-dihydro-2H-benzimidazol-2-ylidene)acetamide
c1ccc2c(c1)NC(=C(C#N)C(=O)Nc3ccc(cc3)Cl)N2
InChI=1S/C16H11ClN4O/c17-10-5-7-11(8-6-10)19-16(22)12(9-18)15-20-13-3-1-2-4-14(13)21-15/h1-8,20-21H,(H,19,22)
OXLRTNBSMKRXPQ-UHFFFAOYSA-N
CSID:4455142, http://www.chemspider.com/Chemical-Structure.4455142.html (accessed 01:52, May 17, 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) = 2.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.91 (Adapted Stein & Brown method) Melting Pt (deg C): 232.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-011 (Modified Grain method) Subcooled liquid VP: 2.22E-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): 23.36 log Kow used: 2.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 98.975 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.258E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.80 (KowWin est) Log Kaw used: -14.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.151 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4668 Biowin2 (Non-Linear Model) : 0.5255 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8994 (months ) Biowin4 (Primary Survey Model) : 3.1575 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2575 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4531 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): 2.96E-007 Pa (2.22E-009 mm Hg) Log Koa (Koawin est ): 17.151 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.1 Octanol/air (Koa) model: 3.48E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.5601 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.518 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.008750 E-17 cm3/molecule-sec Half-Life = 130.971 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5463 Log Koc: 3.737 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 = 1.457 (BCF = 28.67) log Kow used: 2.80 (estimated) Volatilization from Water: Henry LC: 1.09E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.469E+012 hours (3.945E+011 days) Half-Life from Model Lake : 1.033E+014 hours (4.304E+012 days) Removal In Wastewater Treatment: Total removal: 4.31 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.20 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 3.56e-007 3.03 1000 Water 11.9 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 0.188 1.3e+004 0 Persistence Time: 2.58e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight