Try beta.chemspider
N-(3,4-Dimethoxybenzyl)-3,4,5-triethoxybenzamide
CCOc1cc(cc(c1OCC)OCC)C(=O)NCc2ccc(c(c2)OC)OC
InChI=1S/C22H29NO6/c1-6-27-19-12-16(13-20(28-7-2)21(19)29-8-3)22(24)23-14-15-9-10-17(25-4)18(11-15)26-5/h9-13H,6-8,14H2,1-5H3,(H,23,24)
VCIDRJNXCITEEE-UHFFFAOYSA-N
CSID:1714218, http://www.chemspider.com/Chemical-Structure.1714218.html (accessed 14:54, May 21, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.17 (Adapted Stein & Brown method) Melting Pt (deg C): 232.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-011 (Modified Grain method) Subcooled liquid VP: 2.18E-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): 2.757 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.093873 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.65E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.426E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -13.566 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.106 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4252 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9627 (months ) Biowin4 (Primary Survey Model) : 3.8566 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7503 Biowin6 (MITI Non-Linear Model): 0.5594 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3539 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): 2.91E-007 Pa (2.18E-009 mm Hg) Log Koa (Koawin est ): 17.106 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.3 Octanol/air (Koa) model: 3.13E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.1988 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.791 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.12E+005 Log Koc: 5.494 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 = 2.027 (BCF = 106.3) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 6.65E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.768E+012 hours (7.369E+010 days) Half-Life from Model Lake : 1.929E+013 hours (8.039E+011 days) Removal In Wastewater Treatment: Total removal: 13.97 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 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 2.02e-006 1.58 1000 Water 9.13 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.869 1.3e+004 0 Persistence Time: 2.84e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight