Try beta.chemspider
3,4,5-Triethoxy-N,N-diisobutylbenzamide
CCOc1cc(cc(c1OCC)OCC)C(=O)N(CC(C)C)CC(C)C
InChI=1S/C21H35NO4/c1-8-24-18-11-17(12-19(25-9-2)20(18)26-10-3)21(23)22(13-15(4)5)14-16(6)7/h11-12,15-16H,8-10,13-14H2,1-7H3
ICGJXTRURDXLND-UHFFFAOYSA-N
CSID:1026658, http://www.chemspider.com/Chemical-Structure.1026658.html (accessed 05:30, Apr 27, 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.44 (Adapted Stein & Brown method) Melting Pt (deg C): 167.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-008 (Modified Grain method) Subcooled liquid VP: 9.5E-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): 0.6989 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.056644 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.83E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.216E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -8.937 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.447 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1794 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1629 (months ) Biowin4 (Primary Survey Model) : 3.7572 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5021 Biowin6 (MITI Non-Linear Model): 0.2998 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1474 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): 0.000127 Pa (9.5E-007 mm Hg) Log Koa (Koawin est ): 13.447 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0237 Octanol/air (Koa) model: 6.87 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.461 Mackay model : 0.655 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 134.8510 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.952 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.558 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.793E+004 Log Koc: 4.446 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 = 2.774 (BCF = 594.9) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 2.83E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.955E+007 hours (1.648E+006 days) Half-Life from Model Lake : 4.315E+008 hours (1.798E+007 days) Removal In Wastewater Treatment: Total removal: 56.55 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 0.000259 1.9 1000 Water 7.68 1.44e+003 1000 Soil 84.6 2.88e+003 1000 Sediment 7.76 1.3e+004 0 Persistence Time: 3.09e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight