Try beta.chemspider
5-[(3,5-Diacetoxybenzoyl)amino]isophthalic acid
O=C(Oc1cc(cc(OC(=O)C)c1)C(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)C
InChI=1S/C19H15NO9/c1-9(21)28-15-6-11(7-16(8-15)29-10(2)22)17(23)20-14-4-12(18(24)25)3-13(5-14)19(26)27/h3-8H,1-2H3,(H,20,23)(H,24,25)(H,26,27)
RHPDDJCTFRYGIJ-UHFFFAOYSA-N
CSID:7609800, http://www.chemspider.com/Chemical-Structure.7609800.html (accessed 18:29, Apr 26, 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) = 2.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.34 (Adapted Stein & Brown method) Melting Pt (deg C): 271.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.14E-014 (Modified Grain method) Subcooled liquid VP: 1.6E-011 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): 30.38 log Kow used: 2.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4768 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.16E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.458E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.34 (KowWin est) Log Kaw used: -20.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.874 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4687 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7142 (weeks-months) Biowin4 (Primary Survey Model) : 3.9476 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1363 Biowin6 (MITI Non-Linear Model): 0.9143 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4113 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): 2.13E-009 Pa (1.6E-011 mm Hg) Log Koa (Koawin est ): 22.874 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.41E+003 Octanol/air (Koa) model: 1.84E+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 = 2.9226 E-12 cm3/molecule-sec Half-Life = 3.660 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 43.917 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 30.15 Log Koc: 1.479 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.031E+001 L/mol-sec Kb Half-Life at pH 8: 18.674 hours Kb Half-Life at pH 7: 7.781 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.34 (estimated) Volatilization from Water: Henry LC: 7.16E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.638E+019 hours (6.826E+017 days) Half-Life from Model Lake : 1.787E+020 hours (7.446E+018 days) Removal In Wastewater Treatment: Total removal: 2.71 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.62 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 6.5e-011 87.8 1000 Water 17.8 900 1000 Soil 82.1 1.8e+003 1000 Sediment 0.111 8.1e+003 0 Persistence Time: 1.58e+003 hr
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