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2-(2-Furoylamino)-N-(2,3,4-trimethoxybenzyl)ethanaminium
O=C(NCC[NH2+]Cc1ccc(OC)c(OC)c1OC)c2occc2
InChI=1S/C17H22N2O5/c1-21-13-7-6-12(15(22-2)16(13)23-3)11-18-8-9-19-17(20)14-5-4-10-24-14/h4-7,10,18H,8-9,11H2,1-3H3,(H,19,20)/p+1
BQXJHGBYENYMJN-UHFFFAOYSA-O
CSID:5559405, http://www.chemspider.com/Chemical-Structure.5559405.html (accessed 00:48, Apr 25, 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) = 1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.80 (Adapted Stein & Brown method) Melting Pt (deg C): 205.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.59E-010 (Modified Grain method) Subcooled liquid VP: 6.26E-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): 1013 log Kow used: 1.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1807 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.297E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.03 (KowWin est) Log Kaw used: -15.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.033 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3481 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2561 (weeks-months) Biowin4 (Primary Survey Model) : 3.8454 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5484 Biowin6 (MITI Non-Linear Model): 0.2378 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3083 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): 8.35E-006 Pa (6.26E-008 mm Hg) Log Koa (Koawin est ): 16.033 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.359 Octanol/air (Koa) model: 2.65E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.928 Mackay model : 0.966 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 295.0692 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.099 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9750 Log Koc: 3.989 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 = 0.094 (BCF = 1.241) log Kow used: 1.03 (estimated) Volatilization from Water: Henry LC: 2.43E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.406E+013 hours (1.836E+012 days) Half-Life from Model Lake : 4.806E+014 hours (2.003E+013 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 6.33e-009 0.87 1000 Water 40.3 900 1000 Soil 59.6 1.8e+003 1000 Sediment 0.0856 8.1e+003 0 Persistence Time: 1.06e+003 hr
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