Try beta.chemspider
3-(3-Nitrophenyl)-2-phenyl-N-[2-(trifluoromethyl)phenyl]acrylamide
c1ccc(cc1)C(=Cc2cccc(c2)[N+](=O)[O-])C(=O)Nc3ccccc3C(F)(F)F
InChI=1S/C22H15F3N2O3/c23-22(24,25)19-11-4-5-12-20(19)26-21(28)18(16-8-2-1-3-9-16)14-15-7-6-10-17(13-15)27(29)30/h1-14H,(H,26,28)
RBDUMHUPANWTGO-UHFFFAOYSA-N
CSID:3175658, http://www.chemspider.com/Chemical-Structure.3175658.html (accessed 11:38, Aug 1, 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) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.35 (Adapted Stein & Brown method) Melting Pt (deg C): 233.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-011 (Modified Grain method) Subcooled liquid VP: 1.92E-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): 0.04941 log Kow used: 5.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0024234 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.186E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.06 (KowWin est) Log Kaw used: -11.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.098 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0640 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5731 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0803 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4105 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0418 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): 2.56E-007 Pa (1.92E-009 mm Hg) Log Koa (Koawin est ): 16.098 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.7 Octanol/air (Koa) model: 3.08E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.0516 E-12 cm3/molecule-sec Half-Life = 0.261 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.127 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.595E+005 Log Koc: 5.982 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 = 3.200 (BCF = 1585) log Kow used: 5.06 (estimated) Volatilization from Water: Henry LC: 2.24E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.308E+009 hours (2.212E+008 days) Half-Life from Model Lake : 5.79E+010 hours (2.413E+009 days) Removal In Wastewater Treatment: Total removal: 79.52 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.83 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 0.000221 0.929 1000 Water 2.84 4.32e+003 1000 Soil 81.4 8.64e+003 1000 Sediment 15.7 3.89e+004 0 Persistence Time: 9.44e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight