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3,4,5-Triethoxy-N-(3-methoxypropyl)benzamide
CCOc1cc(cc(c1OCC)OCC)C(=O)NCCCOC
InChI=1S/C17H27NO5/c1-5-21-14-11-13(17(19)18-9-8-10-20-4)12-15(22-6-2)16(14)23-7-3/h11-12H,5-10H2,1-4H3,(H,18,19)
NGDNVYSBHNCOPW-UHFFFAOYSA-N
CSID:3646286, http://www.chemspider.com/Chemical-Structure.3646286.html (accessed 07:21, Apr 23, 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) = 2.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.58 (Adapted Stein & Brown method) Melting Pt (deg C): 193.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.15E-009 (Modified Grain method) Subcooled liquid VP: 3.01E-007 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): 76.84 log Kow used: 2.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.903 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.86E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.870E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.40 (KowWin est) Log Kaw used: -11.702 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.102 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8511 Biowin2 (Non-Linear Model) : 0.9878 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2428 (months ) Biowin4 (Primary Survey Model) : 3.8053 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7724 Biowin6 (MITI Non-Linear Model): 0.6842 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1918 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): 4.01E-005 Pa (3.01E-007 mm Hg) Log Koa (Koawin est ): 14.102 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0748 Octanol/air (Koa) model: 31 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.73 Mackay model : 0.857 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.0575 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.010 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.793 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 488.6 Log Koc: 2.689 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 = 1.152 (BCF = 14.19) log Kow used: 2.40 (estimated) Volatilization from Water: Henry LC: 4.86E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.173E+010 hours (9.055E+008 days) Half-Life from Model Lake : 2.371E+011 hours (9.878E+009 days) Removal In Wastewater Treatment: Total removal: 2.84 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.74 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 1.39e-006 2.02 1000 Water 16 1.44e+003 1000 Soil 83.9 2.88e+003 1000 Sediment 0.114 1.3e+004 0 Persistence Time: 2.28e+003 hr
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