Try beta.chemspider
6-(Acetoxymethyl)-6,7,8,9-tetrahydrotetrazolo[1,5-b][1,2]oxazepine-7,8,9-triyl triacetate
CC(=O)OCC1C(C(C(c2nnnn2O1)OC(=O)C)OC(=O)C)OC(=O)C
InChI=1S/C14H18N4O9/c1-6(19)23-5-10-11(24-7(2)20)12(25-8(3)21)13(26-9(4)22)14-15-16-17-18(14)27-10/h10-13H,5H2,1-4H3
PFRTWZMTMWCXRK-UHFFFAOYSA-N
CSID:434225, http://www.chemspider.com/Chemical-Structure.434225.html (accessed 00:16, Apr 24, 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) = -1.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.03 (Adapted Stein & Brown method) Melting Pt (deg C): 182.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.86E-008 (Modified Grain method) Subcooled liquid VP: 8.2E-007 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): 5409 log Kow used: -1.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.2678e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.748E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2603 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9063 (weeks ) Biowin4 (Primary Survey Model) : 4.2062 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0164 Biowin6 (MITI Non-Linear Model): 0.8233 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3826 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): 0.000109 Pa (8.2E-007 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0274 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.498 Mackay model : 0.687 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.3577 E-12 cm3/molecule-sec Half-Life = 0.321 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.848 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.592 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.625E+004 Log Koc: 4.750 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.065E-001 L/mol-sec Kb Half-Life at pH 8: 15.838 days Kb Half-Life at pH 7: 158.385 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.72 (estimated) Volatilization from Water: Henry LC: 1.75E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 6.584E+008 hours (2.743E+007 days) Half-Life from Model Lake : 7.182E+009 hours (2.993E+008 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 9.62e-005 7.69 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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