N-(1,3-Benzodioxol-5-ylmethyl)-1,3-benzodioxole-5-carboxamide
c1cc2c(cc1CNC(=O)c3ccc4c(c3)OCO4)OCO2
InChI=1S/C16H13NO5/c18-16(11-2-4-13-15(6-11)22-9-20-13)17-7-10-1-3-12-14(5-10)21-8-19-12/h1-6H,7-9H2,(H,17,18)
LOFYNGLWOLYFGJ-UHFFFAOYSA-N
CSID:1596887, http://www.chemspider.com/Chemical-Structure.1596887.html (accessed 20:50, Apr 19, 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) = 0.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.49 (Adapted Stein & Brown method) Melting Pt (deg C): 202.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-009 (Modified Grain method) Subcooled liquid VP: 9.56E-008 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): 1851 log Kow used: 0.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1144.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.702E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.97 (KowWin est) Log Kaw used: -12.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.215 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3843 Biowin2 (Non-Linear Model) : 0.2866 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3500 (weeks-months) Biowin4 (Primary Survey Model) : 3.7561 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3688 Biowin6 (MITI Non-Linear Model): 0.1189 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6445 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): 1.27E-005 Pa (9.56E-008 mm Hg) Log Koa (Koawin est ): 13.215 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.235 Octanol/air (Koa) model: 4.03 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.895 Mackay model : 0.95 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 242.2850 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.530 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 24.82 Log Koc: 1.395 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 = 0.500 (BCF = 3.162) log Kow used: 0.97 (estimated) Volatilization from Water: Henry LC: 1.39E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.287E+010 hours (3.036E+009 days) Half-Life from Model Lake : 7.949E+011 hours (3.312E+010 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 2.42e-006 0.883 1000 Water 41 900 1000 Soil 58.9 1.8e+003 1000 Sediment 0.0859 8.1e+003 0 Persistence Time: 1.05e+003 hr
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