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2-[3-(3-Methylbutoxy)phenoxy]-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide
CC(C)CCOc1cccc(c1)OCC(=O)Nc2ccc(c(c2)C(F)(F)F)[N+](=O)[O-]
InChI=1S/C20H21F3N2O5/c1-13(2)8-9-29-15-4-3-5-16(11-15)30-12-19(26)24-14-6-7-18(25(27)28)17(10-14)20(21,22)23/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,24,26)
WHEDFTURGZXTOX-UHFFFAOYSA-N
CSID:3271818, http://www.chemspider.com/Chemical-Structure.3271818.html (accessed 22:26, Jun 15, 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) = 6.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.31 (Adapted Stein & Brown method) Melting Pt (deg C): 223.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.9E-011 (Modified Grain method) Subcooled liquid VP: 6.62E-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): 0.003566 log Kow used: 6.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0057168 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.709E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.30 (KowWin est) Log Kaw used: -10.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.613 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1931 Biowin2 (Non-Linear Model) : 0.0174 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4039 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2094 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0188 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5049 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): 8.83E-007 Pa (6.62E-009 mm Hg) Log Koa (Koawin est ): 16.613 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.4 Octanol/air (Koa) model: 1.01E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 218.0225 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.589 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.908E+004 Log Koc: 4.592 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 = 4.150 (BCF = 1.414e+004) log Kow used: 6.30 (estimated) Volatilization from Water: Henry LC: 1.19E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.016E+009 hours (4.233E+007 days) Half-Life from Model Lake : 1.108E+010 hours (4.618E+008 days) Removal In Wastewater Treatment: Total removal: 93.09 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.31 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 0.000224 1.18 1000 Water 0.934 4.32e+003 1000 Soil 56.5 8.64e+003 1000 Sediment 42.5 3.89e+004 0 Persistence Time: 1.36e+004 hr
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