3,4,5-Triethoxy-N-(3-phenylpropyl)benzamide
CCOc1cc(cc(c1OCC)OCC)C(=O)NCCCc2ccccc2
InChI=1S/C22H29NO4/c1-4-25-19-15-18(16-20(26-5-2)21(19)27-6-3)22(24)23-14-10-13-17-11-8-7-9-12-17/h7-9,11-12,15-16H,4-6,10,13-14H2,1-3H3,(H,23,24)
YNPLEFBGSJNQMK-UHFFFAOYSA-N
CSID:1619107, http://www.chemspider.com/Chemical-Structure.1619107.html (accessed 12:52, Apr 19, 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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.07 (Adapted Stein & Brown method) Melting Pt (deg C): 221.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.13E-011 (Modified Grain method) Subcooled liquid VP: 9.01E-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): 0.313 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.032915 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.35E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.113E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -10.863 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.743 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3593 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0968 (months ) Biowin4 (Primary Survey Model) : 3.6849 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5694 Biowin6 (MITI Non-Linear Model): 0.3959 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1219 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): 1.2E-006 Pa (9.01E-009 mm Hg) Log Koa (Koawin est ): 15.743 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.5 Octanol/air (Koa) model: 1.36E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.6062 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.047 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.062E+005 Log Koc: 5.026 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 = 3.056 (BCF = 1138) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 3.35E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.369E+009 hours (1.404E+008 days) Half-Life from Model Lake : 3.675E+010 hours (1.531E+009 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 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 0.000195 2.09 1000 Water 6.61 1.44e+003 1000 Soil 77.9 2.88e+003 1000 Sediment 15.5 1.3e+004 0 Persistence Time: 3.36e+003 hr
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