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- Double-bond stereo
(2E)-N-(2,6-Diethylphenyl)-2,3-diphenylacrylamide
CCc1cccc(c1NC(=O)/C(=C/c2ccccc2)/c3ccccc3)CC
InChI=1S/C25H25NO/c1-3-20-16-11-17-21(4-2)24(20)26-25(27)23(22-14-9-6-10-15-22)18-19-12-7-5-8-13-19/h5-18H,3-4H2,1-2H3,(H,26,27)/b23-18+
MGCQYWNPOGORCE-PTGBLXJZSA-N
CSID:1276796, http://www.chemspider.com/Chemical-Structure.1276796.html (accessed 07:16, 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) = 5.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.66 (Adapted Stein & Brown method) Melting Pt (deg C): 227.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-011 (Modified Grain method) Subcooled liquid VP: 4.05E-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): 0.06387 log Kow used: 5.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0020918 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.970E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.80 (KowWin est) Log Kaw used: -9.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.042 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1540 Biowin2 (Non-Linear Model) : 0.9955 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2537 (weeks-months) Biowin4 (Primary Survey Model) : 3.4130 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2163 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0123 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): 5.4E-007 Pa (4.05E-009 mm Hg) Log Koa (Koawin est ): 15.042 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.56 Octanol/air (Koa) model: 270 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.6008 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.289 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.166E+006 Log Koc: 6.067 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 = 3.766 (BCF = 5840) log Kow used: 5.80 (estimated) Volatilization from Water: Henry LC: 1.4E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.885E+007 hours (3.285E+006 days) Half-Life from Model Lake : 8.602E+008 hours (3.584E+007 days) Removal In Wastewater Treatment: Total removal: 91.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.32 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 0.00882 0.767 1000 Water 4.62 900 1000 Soil 45.2 1.8e+003 1000 Sediment 50.2 8.1e+003 0 Persistence Time: 2.57e+003 hr
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