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N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-[2-(mesitylamino)-2-oxoethoxy]benzamide
Cc1cc(c(c(c1)C)NC(=O)COc2ccccc2C(=O)NCCc3ccc(c(c3)OC)OC)C
InChI=1S/C28H32N2O5/c1-18-14-19(2)27(20(3)15-18)30-26(31)17-35-23-9-7-6-8-22(23)28(32)29-13-12-21-10-11-24(33-4)25(16-21)34-5/h6-11,14-16H,12-13,17H2,1-5H3,(H,29,32)(H,30,31)
GDYIHHUEYDVEDY-UHFFFAOYSA-N
CSID:1090419, http://www.chemspider.com/Chemical-Structure.1090419.html (accessed 05:31, Apr 24, 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) = 4.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 699.45 (Adapted Stein & Brown method) Melting Pt (deg C): 305.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-016 (Modified Grain method) Subcooled liquid VP: 1.73E-013 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): 0.1761 log Kow used: 4.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.006235 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.416E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.40 (KowWin est) Log Kaw used: -14.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.655 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5554 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5638 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5283 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3756 Biowin6 (MITI Non-Linear Model): 0.0620 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9688 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): 2.31E-011 Pa (1.73E-013 mm Hg) Log Koa (Koawin est ): 18.655 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3E+005 Octanol/air (Koa) model: 1.11E+006 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 = 101.6708 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.262 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 : 2.323E+005 Log Koc: 5.366 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 = 2.689 (BCF = 488.7) log Kow used: 4.40 (estimated) Volatilization from Water: Henry LC: 1.36E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.398E+012 hours (3.916E+011 days) Half-Life from Model Lake : 1.025E+014 hours (4.272E+012 days) Removal In Wastewater Treatment: Total removal: 50.68 percent Total biodegradation: 0.48 percent Total sludge adsorption: 50.20 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 0.00236 2.52 1000 Water 3.89 4.32e+003 1000 Soil 91.5 8.64e+003 1000 Sediment 4.64 3.89e+004 0 Persistence Time: 7.88e+003 hr
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