Try beta.chemspider
Diethyl 2,2'-(2,2'-bi-1,3,4-oxadiazole-5,5'-diyl)diacetate
CCOC(=O)Cc1nnc(o1)c2nnc(o2)CC(=O)OCC
InChI=1S/C12H14N4O6/c1-3-19-9(17)5-7-13-15-11(21-7)12-16-14-8(22-12)6-10(18)20-4-2/h3-6H2,1-2H3
ZNDGGLCASGMKCB-UHFFFAOYSA-N
CSID:628513, http://www.chemspider.com/Chemical-Structure.628513.html (accessed 04:33, Jul 6, 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) = -1.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.93 (Adapted Stein & Brown method) Melting Pt (deg C): 171.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.82E-008 (Modified Grain method) Subcooled liquid VP: 2.56E-006 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): 5596 log Kow used: -1.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 60471 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.705E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.20 (KowWin est) Log Kaw used: -13.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.036 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0575 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6442 (weeks-months) Biowin4 (Primary Survey Model) : 3.7210 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4648 Biowin6 (MITI Non-Linear Model): 0.2910 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8290 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): 0.000341 Pa (2.56E-006 mm Hg) Log Koa (Koawin est ): 12.036 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00879 Octanol/air (Koa) model: 0.267 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.241 Mackay model : 0.413 Octanol/air (Koa) model: 0.955 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.9024 E-12 cm3/molecule-sec Half-Life = 0.899 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.784 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.327 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 52.63 Log Koc: 1.721 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.052E-001 L/mol-sec Kb Half-Life at pH 8: 19.799 days Kb Half-Life at pH 7: 197.994 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.20 (estimated) Volatilization from Water: Henry LC: 1.42E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.263E+011 hours (3.026E+010 days) Half-Life from Model Lake : 7.923E+012 hours (3.301E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.81e-008 21.6 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight