- Charge
2'-[(2-Furylmethyl)carbamoyl]-2-biphenylcarboxylate
O=C(NCc1occc1)c3ccccc3c2ccccc2C([O-])=O
InChI=1S/C19H15NO4/c21-18(20-12-13-6-5-11-24-13)16-9-3-1-7-14(16)15-8-2-4-10-17(15)19(22)23/h1-11H,12H2,(H,20,21)(H,22,23)/p-1
MQTXHEAXLCFIIC-UHFFFAOYSA-M
CSID:5501069, http://www.chemspider.com/Chemical-Structure.5501069.html (accessed 03:47, 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) = 3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.61 (Adapted Stein & Brown method) Melting Pt (deg C): 236.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.39E-012 (Modified Grain method) Subcooled liquid VP: 1.4E-009 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): 7.99 log Kow used: 3.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.611 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.05E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.911E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.58 (KowWin est) Log Kaw used: -13.607 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.187 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9816 Biowin2 (Non-Linear Model) : 0.9723 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5227 (weeks-months) Biowin4 (Primary Survey Model) : 3.5973 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2945 Biowin6 (MITI Non-Linear Model): 0.0977 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5233 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): 1.87E-007 Pa (1.4E-009 mm Hg) Log Koa (Koawin est ): 17.187 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.1 Octanol/air (Koa) model: 3.78E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.8279 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.118 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5628 Log Koc: 3.750 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: 3.58 (estimated) Volatilization from Water: Henry LC: 6.05E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.735E+012 hours (7.228E+010 days) Half-Life from Model Lake : 1.892E+013 hours (7.885E+011 days) Removal In Wastewater Treatment: Total removal: 14.98 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.78 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 4.44e-006 2.24 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.01 8.1e+003 0 Persistence Time: 1.85e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight