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- 1 of 1 defined stereocentres
(2R)-N-(4-Fluoro-3-nitrophenyl)-2-phenoxybutanamide
CC[C@H](C(=O)Nc1ccc(c(c1)[N+](=O)[O-])F)Oc2ccccc2
InChI=1S/C16H15FN2O4/c1-2-15(23-12-6-4-3-5-7-12)16(20)18-11-8-9-13(17)14(10-11)19(21)22/h3-10,15H,2H2,1H3,(H,18,20)/t15-/m1/s1
XYQVGCWCODMPCR-OAHLLOKOSA-N
CSID:644711, http://www.chemspider.com/Chemical-Structure.644711.html (accessed 05:59, Jun 13, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.37 (Adapted Stein & Brown method) Melting Pt (deg C): 199.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-009 (Modified Grain method) Subcooled liquid VP: 1.44E-007 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): 0.5906 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.0132 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.489E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -10.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.674 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0489 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8289 (months ) Biowin4 (Primary Survey Model) : 3.5810 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0183 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5325 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): 1.92E-005 Pa (1.44E-007 mm Hg) Log Koa (Koawin est ): 14.674 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.156 Octanol/air (Koa) model: 116 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.849 Mackay model : 0.926 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.5970 E-12 cm3/molecule-sec Half-Life = 0.292 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.507 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4103 Log Koc: 3.613 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 = 2.745 (BCF = 555.3) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 1.53E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.827E+008 hours (2.845E+007 days) Half-Life from Model Lake : 7.448E+009 hours (3.103E+008 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 6.17e-005 7.02 1000 Water 7.74 1.44e+003 1000 Soil 85.1 2.88e+003 1000 Sediment 7.13 1.3e+004 0 Persistence Time: 3.08e+003 hr
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