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3,5-Bis[(2-hydroxyphenyl)carbamoyl]phenyl acetate
CC(=O)Oc1cc(cc(c1)C(=O)Nc2ccccc2O)C(=O)Nc3ccccc3O
InChI=1S/C22H18N2O6/c1-13(25)30-16-11-14(21(28)23-17-6-2-4-8-19(17)26)10-15(12-16)22(29)24-18-7-3-5-9-20(18)27/h2-12,26-27H,1H3,(H,23,28)(H,24,29)
ZVGUHZSXWDWUFD-UHFFFAOYSA-N
CSID:3213746, http://www.chemspider.com/Chemical-Structure.3213746.html (accessed 10:47, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 689.53 (Adapted Stein & Brown method) Melting Pt (deg C): 301.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.97E-019 (Modified Grain method) Subcooled liquid VP: 1.09E-015 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): 15.46 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.72 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.72E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.103E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -20.631 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.271 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3802 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4456 (weeks-months) Biowin4 (Primary Survey Model) : 3.9806 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3194 Biowin6 (MITI Non-Linear Model): 0.0647 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0957 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): 1.45E-013 Pa (1.09E-015 mm Hg) Log Koa (Koawin est ): 23.271 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06E+007 Octanol/air (Koa) model: 4.58E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.5477 E-12 cm3/molecule-sec Half-Life = 0.301 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.611 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5710 Log Koc: 3.757 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.908E+000 L/mol-sec Kb Half-Life at pH 8: 1.634 days Kb Half-Life at pH 7: 16.345 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.335 (BCF = 21.64) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 5.72E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.063E+019 hours (8.598E+017 days) Half-Life from Model Lake : 2.251E+020 hours (9.379E+018 days) Removal In Wastewater Treatment: Total removal: 3.56 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 8.58e-007 7.22 1000 Water 14.8 900 1000 Soil 85 1.8e+003 1000 Sediment 0.158 8.1e+003 0 Persistence Time: 1.7e+003 hr
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