Try beta.chemspider
Tetramethyl 1,2,3,7-cubanetetracarboxylate
O=C(OC)C24C1(C(=O)OC)C5C3(C(=O)OC)C1C2(C(=O)OC)C3C45
InChI=1S/C16H16O8/c1-21-9(17)13-6-5-7(13)15(11(19)23-3)8(13)14(6,10(18)22-2)16(5,15)12(20)24-4/h5-8H,1-4H3
GWOMTTACCJRGMD-UHFFFAOYSA-N
CSID:8263888, http://www.chemspider.com/Chemical-Structure.8263888.html (accessed 21:54, Apr 23, 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) = -0.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 343.70 (Adapted Stein & Brown method) Melting Pt (deg C): 123.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.94E-005 (Modified Grain method) Subcooled liquid VP: 0.000186 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): 1.192e+004 log Kow used: -0.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 234.62 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.202E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.24 (KowWin est) Log Kaw used: -10.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.692 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5484 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1683 (months ) Biowin4 (Primary Survey Model) : 3.6646 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.4085 Biowin6 (MITI Non-Linear Model): 0.9772 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0261 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): 0.0248 Pa (0.000186 mm Hg) Log Koa (Koawin est ): 10.692 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000121 Octanol/air (Koa) model: 0.0121 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00435 Mackay model : 0.00958 Octanol/air (Koa) model: 0.491 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.5950 E-12 cm3/molecule-sec Half-Life = 6.706 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 80.473 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00697 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.17E+004 Log Koc: 4.068 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.802E-001 L/mol-sec Kb Half-Life at pH 8: 16.704 days Kb Half-Life at pH 7: 167.041 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.24 (estimated) Volatilization from Water: Henry LC: 2.86E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.754E+009 hours (1.564E+008 days) Half-Life from Model Lake : 4.095E+010 hours (1.706E+009 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 3.33e-006 161 1000 Water 49.1 1.44e+003 1000 Soil 50.8 2.88e+003 1000 Sediment 0.0959 1.3e+004 0 Persistence Time: 1.18e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight