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N-[2-(Benzyloxy)-5-chlorophenyl]-2-(2-isopropylphenoxy)acetamide
CC(C)c1ccccc1OCC(=O)Nc2cc(ccc2OCc3ccccc3)Cl
InChI=1S/C24H24ClNO3/c1-17(2)20-10-6-7-11-22(20)29-16-24(27)26-21-14-19(25)12-13-23(21)28-15-18-8-4-3-5-9-18/h3-14,17H,15-16H2,1-2H3,(H,26,27)
AYRHVQPNFFQSJY-UHFFFAOYSA-N
CSID:2250512, http://www.chemspider.com/Chemical-Structure.2250512.html (accessed 13:13, May 4, 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) = 6.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.46 (Adapted Stein & Brown method) Melting Pt (deg C): 238.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.84E-012 (Modified Grain method) Subcooled liquid VP: 9.93E-010 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): 0.01475 log Kow used: 6.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.001937 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.770E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.15 (KowWin est) Log Kaw used: -10.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.425 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0267 Biowin2 (Non-Linear Model) : 0.9913 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8634 (months ) Biowin4 (Primary Survey Model) : 3.3870 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0993 Biowin6 (MITI Non-Linear Model): 0.0189 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9269 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): 1.32E-007 Pa (9.93E-010 mm Hg) Log Koa (Koawin est ): 16.425 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.7 Octanol/air (Koa) model: 6.53E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.5229 E-12 cm3/molecule-sec Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.540 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.608E+005 Log Koc: 5.206 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 = 4.039 (BCF = 1.093e+004) log Kow used: 6.15 (estimated) Volatilization from Water: Henry LC: 1.3E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.118E+008 hours (3.799E+007 days) Half-Life from Model Lake : 9.947E+009 hours (4.145E+008 days) Removal In Wastewater Treatment: Total removal: 92.70 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.93 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 0.0042 5.08 1000 Water 2.11 1.44e+003 1000 Soil 47.3 2.88e+003 1000 Sediment 50.6 1.3e+004 0 Persistence Time: 5.31e+003 hr
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