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- Double-bond stereo
(2E,4E)-N-Benzyl-2-cyano-5-phenyl-2,4-pentadienamide
c1ccc(cc1)CNC(=O)/C(=C/C=C/c2ccccc2)/C#N
InChI=1S/C19H16N2O/c20-14-18(13-7-12-16-8-3-1-4-9-16)19(22)21-15-17-10-5-2-6-11-17/h1-13H,15H2,(H,21,22)/b12-7+,18-13+
RUZVBNIIMZBGQA-NTIJCTKGSA-N
CSID:4717227, http://www.chemspider.com/Chemical-Structure.4717227.html (accessed 08:56, Apr 23, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.65 (Adapted Stein & Brown method) Melting Pt (deg C): 209.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.26E-010 (Modified Grain method) Subcooled liquid VP: 2.97E-008 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): 2.604 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 94.319 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 : 1.32E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.750E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -11.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.338 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3836 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4694 (weeks-months) Biowin4 (Primary Survey Model) : 3.5817 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0976 Biowin6 (MITI Non-Linear Model): 0.0288 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4776 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): 3.96E-006 Pa (2.97E-008 mm Hg) Log Koa (Koawin est ): 15.338 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.758 Octanol/air (Koa) model: 535 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.965 Mackay model : 0.984 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.6476 E-12 cm3/molecule-sec Half-Life = 0.401 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.817 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.486000 E-17 cm3/molecule-sec Half-Life = 2.358 Days (at 7E11 mol/cm3) Half-Life = 56.593 Hrs Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.058E+004 Log Koc: 4.704 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 = 2.434 (BCF = 271.8) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 1.32E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.532E+009 hours (3.138E+008 days) Half-Life from Model Lake : 8.217E+010 hours (3.424E+009 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 4e-005 8.23 1000 Water 10.8 900 1000 Soil 86.1 1.8e+003 1000 Sediment 3.01 8.1e+003 0 Persistence Time: 1.9e+003 hr
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