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N-[4-(2-Isopropyl-5-methylphenoxy)phenyl]-3-methoxybenzamide
Cc1ccc(c(c1)Oc2ccc(cc2)NC(=O)c3cccc(c3)OC)C(C)C
InChI=1S/C24H25NO3/c1-16(2)22-13-8-17(3)14-23(22)28-20-11-9-19(10-12-20)25-24(26)18-6-5-7-21(15-18)27-4/h5-16H,1-4H3,(H,25,26)
HJJROJGXYASCBE-UHFFFAOYSA-N
CSID:1024980, http://www.chemspider.com/Chemical-Structure.1024980.html (accessed 22:43, 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) = 6.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.76 (Adapted Stein & Brown method) Melting Pt (deg C): 230.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-011 (Modified Grain method) Subcooled liquid VP: 3E-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): 0.03254 log Kow used: 6.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0034065 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.39E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.839E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.00 (KowWin est) Log Kaw used: -9.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.858 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1521 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0493 (months ) Biowin4 (Primary Survey Model) : 3.5286 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2355 Biowin6 (MITI Non-Linear Model): 0.0556 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1173 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): 4E-007 Pa (3E-009 mm Hg) Log Koa (Koawin est ): 15.858 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.5 Octanol/air (Koa) model: 1.77E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.1782 E-12 cm3/molecule-sec Half-Life = 0.266 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.195 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.276E+004 Log Koc: 4.515 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 = 3.921 (BCF = 8329) log Kow used: 6.00 (estimated) Volatilization from Water: Henry LC: 3.39E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.347E+008 hours (1.394E+007 days) Half-Life from Model Lake : 3.651E+009 hours (1.521E+008 days) Removal In Wastewater Treatment: Total removal: 92.15 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.39 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 0.00372 6.39 1000 Water 2.43 1.44e+003 1000 Soil 49.7 2.88e+003 1000 Sediment 47.9 1.3e+004 0 Persistence Time: 5.13e+003 hr
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