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- Double-bond stereo
(2E)-3-(4-Bromophenyl)-2-cyano-N-cyclohexylacrylamide
c1cc(ccc1/C=C(\C#N)/C(=O)NC2CCCCC2)Br
InChI=1S/C16H17BrN2O/c17-14-8-6-12(7-9-14)10-13(11-18)16(20)19-15-4-2-1-3-5-15/h6-10,15H,1-5H2,(H,19,20)/b13-10+
VRNWIWGSVXAPLC-JLHYYAGUSA-N
CSID:1076988, http://www.chemspider.com/Chemical-Structure.1076988.html (accessed 18:54, Jul 6, 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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.60 (Adapted Stein & Brown method) Melting Pt (deg C): 204.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-009 (Modified Grain method) Subcooled liquid VP: 7.99E-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): 0.369 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 371.53 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 : 9.36E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.212E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -10.417 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.177 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9957 Biowin2 (Non-Linear Model) : 0.9808 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1902 (months ) Biowin4 (Primary Survey Model) : 3.3537 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2360 Biowin6 (MITI Non-Linear Model): 0.0517 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7477 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): 1.07E-005 Pa (7.99E-008 mm Hg) Log Koa (Koawin est ): 15.177 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.282 Octanol/air (Koa) model: 369 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.91 Mackay model : 0.957 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.6192 E-12 cm3/molecule-sec Half-Life = 0.349 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.192 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.105000 E-17 cm3/molecule-sec Half-Life = 10.914 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2619 Log Koc: 3.418 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 = 2.961 (BCF = 914.9) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 9.36E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.142E+009 hours (4.758E+007 days) Half-Life from Model Lake : 1.246E+010 hours (5.19E+008 days) Removal In Wastewater Treatment: Total removal: 68.67 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.06 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 6.25e-005 8.12 1000 Water 7 1.44e+003 1000 Soil 80.5 2.88e+003 1000 Sediment 12.5 1.3e+004 0 Persistence Time: 3.26e+003 hr
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