Try beta.chemspider
N-(4-{[(4-Chloro-3-methylphenoxy)acetyl]amino}-2-methoxyphenyl)pentanamide
CCCCC(=O)Nc1ccc(cc1OC)NC(=O)COc2ccc(c(c2)C)Cl
InChI=1S/C21H25ClN2O4/c1-4-5-6-20(25)24-18-10-7-15(12-19(18)27-3)23-21(26)13-28-16-8-9-17(22)14(2)11-16/h7-12H,4-6,13H2,1-3H3,(H,23,26)(H,24,25)
VWFCNUPGXQPPFT-UHFFFAOYSA-N
CSID:1628541, http://www.chemspider.com/Chemical-Structure.1628541.html (accessed 18:43, May 21, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.35 (Adapted Stein & Brown method) Melting Pt (deg C): 264.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.48E-014 (Modified Grain method) Subcooled liquid VP: 3.96E-011 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): 0.8691 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.046406 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.88E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.811E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -11.800 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.920 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2196 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0966 (months ) Biowin4 (Primary Survey Model) : 3.8639 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4467 Biowin6 (MITI Non-Linear Model): 0.1015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6632 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): 5.28E-009 Pa (3.96E-011 mm Hg) Log Koa (Koawin est ): 15.920 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 568 Octanol/air (Koa) model: 2.04E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.9217 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.285 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.187E+004 Log Koc: 4.075 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 = 2.471 (BCF = 295.6) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 3.88E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.036E+010 hours (1.265E+009 days) Half-Life from Model Lake : 3.312E+011 hours (1.38E+010 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 0.00653 2.57 1000 Water 8.78 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 3.52 1.3e+004 0 Persistence Time: 2.76e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight