Try beta.chemspider
3,4,5-Triethoxy-N,N-dipropylbenzamide
CCCN(CCC)C(=O)c1cc(c(c(c1)OCC)OCC)OCC
InChI=1S/C19H31NO4/c1-6-11-20(12-7-2)19(21)15-13-16(22-8-3)18(24-10-5)17(14-15)23-9-4/h13-14H,6-12H2,1-5H3
JXXJINFOCASLDB-UHFFFAOYSA-N
CSID:582812, http://www.chemspider.com/Chemical-Structure.582812.html (accessed 22:27, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.22 (Adapted Stein & Brown method) Melting Pt (deg C): 164.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.85E-008 (Modified Grain method) Subcooled liquid VP: 1.6E-006 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): 5.336 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22081 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.868E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -9.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.862 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1928 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2249 (months ) Biowin4 (Primary Survey Model) : 3.7976 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7849 Biowin6 (MITI Non-Linear Model): 0.7274 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3955 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): 0.000213 Pa (1.6E-006 mm Hg) Log Koa (Koawin est ): 12.862 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0141 Octanol/air (Koa) model: 1.79 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.337 Mackay model : 0.529 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.0416 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.972 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.433 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.168E+004 Log Koc: 4.068 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 = 2.131 (BCF = 135.3) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 1.61E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.68E+007 hours (2.783E+006 days) Half-Life from Model Lake : 7.288E+008 hours (3.037E+007 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 0.000125 1.94 1000 Water 8.92 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.21 1.3e+004 0 Persistence Time: 2.86e+003 hr
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