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3,4,5-Triethoxy-N-[4-(4-isopropyl-5,5-dimethyl-1,3-dioxan-2-yl)phenyl]benzamide
CCOc1cc(cc(c1OCC)OCC)C(=O)Nc2ccc(cc2)C3OCC(C(O3)C(C)C)(C)C
InChI=1S/C28H39NO6/c1-8-31-22-15-20(16-23(32-9-2)24(22)33-10-3)26(30)29-21-13-11-19(12-14-21)27-34-17-28(6,7)25(35-27)18(4)5/h11-16,18,25,27H,8-10,17H2,1-7H3,(H,29,30)
SRNZZUZRRRGTAP-UHFFFAOYSA-N
CSID:4460531, http://www.chemspider.com/Chemical-Structure.4460531.html (accessed 23:45, Apr 26, 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) = 5.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.48 (Adapted Stein & Brown method) Melting Pt (deg C): 260.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-013 (Modified Grain method) Subcooled liquid VP: 5.98E-011 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): 0.01184 log Kow used: 5.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0016021 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.473E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.71 (KowWin est) Log Kaw used: -13.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.065 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2436 Biowin2 (Non-Linear Model) : 0.0460 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6680 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4110 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2225 Biowin6 (MITI Non-Linear Model): 0.0173 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3114 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): 7.97E-009 Pa (5.98E-011 mm Hg) Log Koa (Koawin est ): 19.065 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 376 Octanol/air (Koa) model: 2.85E+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 = 154.9980 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.828 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 : 5107 Log Koc: 3.708 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 = 3.694 (BCF = 4945) log Kow used: 5.71 (estimated) Volatilization from Water: Henry LC: 1.08E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.195E+012 hours (4.978E+010 days) Half-Life from Model Lake : 1.303E+013 hours (5.43E+011 days) Removal In Wastewater Treatment: Total removal: 90.42 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.66 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 3.27e-005 1.66 1000 Water 1.6 4.32e+003 1000 Soil 66 8.64e+003 1000 Sediment 32.4 3.89e+004 0 Persistence Time: 1.19e+004 hr
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