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3,3',3'',3'''-(2,5-Dioxo-1,1,3,3-cyclohexanetetrayl)tetrapropanoate
O=C1CC(C(=O)C(CCC([O-])=O)(CCC([O-])=O)C1)(CCC([O-])=O)CCC([O-])=O
InChI=1S/C18H24O10/c19-11-9-17(5-1-12(20)21,6-2-13(22)23)16(28)18(10-11,7-3-14(24)25)8-4-15(26)27/h1-10H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-4
TXNYJLYHZNRRNH-UHFFFAOYSA-J
CSID:6063467, http://www.chemspider.com/Chemical-Structure.6063467.html (accessed 20:21, May 15, 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) = -0.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.57 (Adapted Stein & Brown method) Melting Pt (deg C): 282.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.21E-015 (Modified Grain method) Subcooled liquid VP: 3.67E-012 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): 3.551e+004 log Kow used: -0.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1632.2 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 : 5.76E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.730E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.79 (KowWin est) Log Kaw used: -25.628 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.838 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4935 Biowin2 (Non-Linear Model) : 0.0115 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3036 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4610 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0511 Biowin6 (MITI Non-Linear Model): 0.8675 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0988 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.89E-010 Pa (3.67E-012 mm Hg) Log Koa (Koawin est ): 24.838 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.13E+003 Octanol/air (Koa) model: 1.69E+012 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 = 28.9120 E-12 cm3/molecule-sec Half-Life = 0.370 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.439 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 : 1768 Log Koc: 3.247 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: -0.79 (estimated) Volatilization from Water: Henry LC: 5.76E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.034E+024 hours (8.475E+022 days) Half-Life from Model Lake : 2.219E+025 hours (9.245E+023 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 9.96e-015 8.88 1000 Water 34.4 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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