Try beta.chemspider
N-(1,3-Benzodioxol-5-ylmethyl)-2-furamide
c1cc(oc1)C(=O)NCc2ccc3c(c2)OCO3
InChI=1S/C13H11NO4/c15-13(11-2-1-5-16-11)14-7-9-3-4-10-12(6-9)18-8-17-10/h1-6H,7-8H2,(H,14,15)
MSELKGDSQJSCNS-UHFFFAOYSA-N
CSID:640265, http://www.chemspider.com/Chemical-Structure.640265.html (accessed 04:48, Aug 9, 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) = 2.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.35 (Adapted Stein & Brown method) Melting Pt (deg C): 173.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.61E-008 (Modified Grain method) Subcooled liquid VP: 3.32E-006 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): 407.9 log Kow used: 2.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 89.984 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.55E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.602E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.10 (KowWin est) Log Kaw used: -10.730 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.830 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1048 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4868 (weeks-months) Biowin4 (Primary Survey Model) : 3.8536 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5130 Biowin6 (MITI Non-Linear Model): 0.4526 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0757 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): 0.000443 Pa (3.32E-006 mm Hg) Log Koa (Koawin est ): 12.830 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00678 Octanol/air (Koa) model: 1.66 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.197 Mackay model : 0.352 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.6577 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.356 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.274 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 508.5 Log Koc: 2.706 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 = 0.914 (BCF = 8.198) log Kow used: 2.10 (estimated) Volatilization from Water: Henry LC: 4.55E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.015E+009 hours (8.396E+007 days) Half-Life from Model Lake : 2.198E+010 hours (9.16E+008 days) Removal In Wastewater Treatment: Total removal: 2.35 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.25 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 5.56e-006 2.71 1000 Water 21.3 900 1000 Soil 78.6 1.8e+003 1000 Sediment 0.093 8.1e+003 0 Persistence Time: 1.47e+003 hr
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