2-Amino-N-(1,3-benzodioxol-5-ylmethyl)benzamide
c1ccc(c(c1)C(=O)NCc2ccc3c(c2)OCO3)N
InChI=1S/C15H14N2O3/c16-12-4-2-1-3-11(12)15(18)17-8-10-5-6-13-14(7-10)20-9-19-13/h1-7H,8-9,16H2,(H,17,18)
QBSDHEWYPUBPOP-UHFFFAOYSA-N
CSID:788484, http://www.chemspider.com/Chemical-Structure.788484.html (accessed 02:48, Apr 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.07 (Adapted Stein & Brown method) Melting Pt (deg C): 202.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-009 (Modified Grain method) Subcooled liquid VP: 9.24E-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): 94.35 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 106.83 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.599E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -14.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.862 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8591 Biowin2 (Non-Linear Model) : 0.9885 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2965 (weeks-months) Biowin4 (Primary Survey Model) : 3.7091 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2890 Biowin6 (MITI Non-Linear Model): 0.1172 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4489 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): 1.23E-005 Pa (9.24E-008 mm Hg) Log Koa (Koawin est ): 16.862 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.244 Octanol/air (Koa) model: 1.79E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.898 Mackay model : 0.951 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.8678 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.823 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 259.1 Log Koc: 2.413 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 = 1.361 (BCF = 22.94) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 1.61E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.979E+012 hours (2.491E+011 days) Half-Life from Model Lake : 6.522E+013 hours (2.718E+012 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 1.78e-008 1.65 1000 Water 14.5 900 1000 Soil 85.3 1.8e+003 1000 Sediment 0.168 8.1e+003 0 Persistence Time: 1.71e+003 hr
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