N-[4-(Diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CCN(CC)c1ccc(cc1)NC(=O)c2ccc3c(c2)OCO3
InChI=1S/C18H20N2O3/c1-3-20(4-2)15-8-6-14(7-9-15)19-18(21)13-5-10-16-17(11-13)23-12-22-16/h5-11H,3-4,12H2,1-2H3,(H,19,21)
XMRSBYITLIHHTB-UHFFFAOYSA-N
CSID:738231, http://www.chemspider.com/Chemical-Structure.738231.html (accessed 02:08, Dec 6, 2023)
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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.58 (Adapted Stein & Brown method) Melting Pt (deg C): 204.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.53E-010 (Modified Grain method) Subcooled liquid VP: 7.54E-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): 4.651 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18001 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.98E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.422E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -11.789 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.709 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8675 Biowin2 (Non-Linear Model) : 0.9718 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0836 (months ) Biowin4 (Primary Survey Model) : 3.4687 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3920 Biowin6 (MITI Non-Linear Model): 0.1388 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3458 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): 1.01E-005 Pa (7.54E-008 mm Hg) Log Koa (Koawin est ): 15.709 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.298 Octanol/air (Koa) model: 1.26E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.915 Mackay model : 0.96 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.5169 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.131 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1177 Log Koc: 3.071 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 = 2.320 (BCF = 208.8) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 3.98E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.6E+010 hours (1.083E+009 days) Half-Life from Model Lake : 2.836E+011 hours (1.182E+010 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 3.15e-006 2.26 1000 Water 8.59 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 2.12 1.3e+004 0 Persistence Time: 2.91e+003 hr
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