Try beta.chemspider
N-(6-Acetyl-1,3-benzodioxol-5-yl)-3,4,5-trimethoxybenzamide
CC(=O)c1cc2c(cc1NC(=O)c3cc(c(c(c3)OC)OC)OC)OCO2
InChI=1S/C19H19NO7/c1-10(21)12-7-14-15(27-9-26-14)8-13(12)20-19(22)11-5-16(23-2)18(25-4)17(6-11)24-3/h5-8H,9H2,1-4H3,(H,20,22)
YNONLBDWUXXCLZ-UHFFFAOYSA-N
CSID:1367376, http://www.chemspider.com/Chemical-Structure.1367376.html (accessed 08:53, May 20, 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) = 2.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.72 (Adapted Stein & Brown method) Melting Pt (deg C): 232.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-011 (Modified Grain method) Subcooled liquid VP: 2.38E-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): 21.55 log Kow used: 2.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8504 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.35E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.192E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.71 (KowWin est) Log Kaw used: -16.660 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.370 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4463 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0068 (months ) Biowin4 (Primary Survey Model) : 3.8779 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8761 Biowin6 (MITI Non-Linear Model): 0.7057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0536 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): 3.17E-007 Pa (2.38E-009 mm Hg) Log Koa (Koawin est ): 19.370 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.45 Octanol/air (Koa) model: 5.75E+006 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 = 199.2267 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.644 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 : 1029 Log Koc: 3.013 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 = 0.549 (BCF = 3.538) log Kow used: 2.71 (estimated) Volatilization from Water: Henry LC: 5.35E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.115E+015 hours (8.811E+013 days) Half-Life from Model Lake : 2.307E+016 hours (9.612E+014 days) Removal In Wastewater Treatment: Total removal: 3.86 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.75 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 1.67e-009 1.29 1000 Water 12.6 1.44e+003 1000 Soil 87.3 2.88e+003 1000 Sediment 0.164 1.3e+004 0 Persistence Time: 2.52e+003 hr
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