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{[4-(4-Cyanophenoxy)benzoyl]amino}acetate
[O-]C(=O)CNC(=O)c2ccc(Oc1ccc(C#N)cc1)cc2
InChI=1S/C16H12N2O4/c17-9-11-1-5-13(6-2-11)22-14-7-3-12(4-8-14)16(21)18-10-15(19)20/h1-8H,10H2,(H,18,21)(H,19,20)/p-1
AJQRQMQLFDWYGZ-UHFFFAOYSA-M
CSID:5326135, http://www.chemspider.com/Chemical-Structure.5326135.html (accessed 03:20, Jul 8, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.37 (Adapted Stein & Brown method) Melting Pt (deg C): 227.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.96E-011 (Modified Grain method) Subcooled liquid VP: 4.37E-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): 121.7 log Kow used: 2.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 710.62 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 : 1.52E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.482E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.06 (KowWin est) Log Kaw used: -14.207 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.267 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3282 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7143 (weeks-months) Biowin4 (Primary Survey Model) : 4.0232 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5205 Biowin6 (MITI Non-Linear Model): 0.2573 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1045 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): 5.83E-007 Pa (4.37E-009 mm Hg) Log Koa (Koawin est ): 16.267 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.15 Octanol/air (Koa) model: 4.54E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.1587 E-12 cm3/molecule-sec Half-Life = 0.813 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.754 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 64.27 Log Koc: 1.808 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: 2.06 (estimated) Volatilization from Water: Henry LC: 1.52E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.63E+012 hours (2.763E+011 days) Half-Life from Model Lake : 7.233E+013 hours (3.014E+012 days) Removal In Wastewater Treatment: Total removal: 2.30 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.21 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 4.36e-007 19.5 1000 Water 22 900 1000 Soil 77.9 1.8e+003 1000 Sediment 0.0912 8.1e+003 0 Persistence Time: 1.45e+003 hr
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