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1-(2-Methoxy-2-oxoethyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.1~3,7~]decane
COC(=O)C[N+]12CN3CN(C1)CN(C3)C2
InChI=1S/C9H17N4O2/c1-15-9(14)2-13-6-10-3-11(7-13)5-12(4-10)8-13/h2-8H2,1H3/q+1
KJERHTWFQGIUEJ-UHFFFAOYSA-N
CSID:373258, http://www.chemspider.com/Chemical-Structure.373258.html (accessed 04:53, Apr 29, 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) = -7.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.40 (Adapted Stein & Brown method) Melting Pt (deg C): 189.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.11E-009 (Modified Grain method) Subcooled liquid VP: 4.8E-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): 1e+006 log Kow used: -7.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.86E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.556E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -7.58 (KowWin est) Log Kaw used: -7.441 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): -0.139 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2044 Biowin2 (Non-Linear Model) : 0.0686 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1037 (months ) Biowin4 (Primary Survey Model) : 2.9050 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3259 Biowin6 (MITI Non-Linear Model): 0.1707 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4280 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): 6.4E-005 Pa (4.8E-007 mm Hg) Log Koa (Koawin est ): -0.139 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0469 Octanol/air (Koa) model: 1.78E-013 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.629 Mackay model : 0.789 Octanol/air (Koa) model: 1.43E-011 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 505.6003 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.232 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.709 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 33.32 Log Koc: 1.523 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.080E-001 L/mol-sec Kb Half-Life at pH 8: 74.282 days Kb Half-Life at pH 7: 2.034 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -7.58 (estimated) Volatilization from Water: Henry LC: 8.86E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.65E+005 hours (4.021E+004 days) Half-Life from Model Lake : 1.053E+007 hours (4.386E+005 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 0.017 0.508 1000 Water 52.9 1.44e+003 1000 Soil 47 2.88e+003 1000 Sediment 0.103 1.3e+004 0 Persistence Time: 885 hr
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