Try beta.chemspider
N-[4-(3,4-Dimethylphenoxy)phenyl]-3,4-dimethoxybenzamide
Cc1ccc(cc1C)Oc2ccc(cc2)NC(=O)c3ccc(c(c3)OC)OC
InChI=1S/C23H23NO4/c1-15-5-9-20(13-16(15)2)28-19-10-7-18(8-11-19)24-23(25)17-6-12-21(26-3)22(14-17)27-4/h5-14H,1-4H3,(H,24,25)
WYWWYPUCRSSMBJ-UHFFFAOYSA-N
CSID:1024058, http://www.chemspider.com/Chemical-Structure.1024058.html (accessed 23:27, May 9, 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) = 5.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.20 (Adapted Stein & Brown method) Melting Pt (deg C): 233.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-011 (Modified Grain method) Subcooled liquid VP: 1.94E-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): 0.08544 log Kow used: 5.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011402 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.336E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.50 (KowWin est) Log Kaw used: -11.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2831 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9868 (months ) Biowin4 (Primary Survey Model) : 3.6029 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4675 Biowin6 (MITI Non-Linear Model): 0.1595 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0547 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): 2.59E-007 Pa (1.94E-009 mm Hg) Log Koa (Koawin est ): 16.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.6 Octanol/air (Koa) model: 1.67E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.0507 E-12 cm3/molecule-sec Half-Life = 0.227 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.728 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.432E+004 Log Koc: 4.536 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 = 3.532 (BCF = 3402) log Kow used: 5.50 (estimated) Volatilization from Water: Henry LC: 1.14E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.978E+009 hours (4.157E+008 days) Half-Life from Model Lake : 1.088E+011 hours (4.535E+009 days) Removal In Wastewater Treatment: Total removal: 88.28 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.54 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 0.000257 5.46 1000 Water 4.06 1.44e+003 1000 Soil 61.2 2.88e+003 1000 Sediment 34.7 1.3e+004 0 Persistence Time: 4.29e+003 hr
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