Try beta.chemspider
- Charge
- 2 of 3 defined stereocentres
(3S,4S)-3-(Ethoxycarbonyl)-1-methyl-1-azoniabicyclo[2.2.1]heptane
O=C(OCC)[C@@H]1C[N+]2(C)CC[C@@H]1C2
InChI=1S/C10H18NO2/c1-3-13-10(12)9-7-11(2)5-4-8(9)6-11/h8-9H,3-7H2,1-2H3/q+1/t8-,9-,11?/m1/s1
DCECQTQSVWUQCQ-RUZZIDMASA-N
CSID:9033621, http://www.chemspider.com/Chemical-Structure.9033621.html (accessed 20:10, Jun 28, 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) = -2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.25 (Adapted Stein & Brown method) Melting Pt (deg C): 163.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-007 (Modified Grain method) Subcooled liquid VP: 4.95E-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): 1e+006 log Kow used: -2.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 339.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.00E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.558E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.35 (KowWin est) Log Kaw used: -12.610 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.260 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8340 Biowin2 (Non-Linear Model) : 0.9887 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9322 (weeks ) Biowin4 (Primary Survey Model) : 3.8109 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6525 Biowin6 (MITI Non-Linear Model): 0.7433 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0359 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): 0.00066 Pa (4.95E-006 mm Hg) Log Koa (Koawin est ): 10.260 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00455 Octanol/air (Koa) model: 0.00447 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.141 Mackay model : 0.267 Octanol/air (Koa) model: 0.263 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.9436 E-12 cm3/molecule-sec Half-Life = 0.447 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.361 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.204 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 121.6 Log Koc: 2.085 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.249E-005 L/mol-sec Kb Half-Life at pH 8: 675.915 years Kb Half-Life at pH 7: 6759.149 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.35 (estimated) Volatilization from Water: Henry LC: 6E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.325E+011 hours (5.519E+009 days) Half-Life from Model Lake : 1.445E+012 hours (6.021E+010 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 1.71e-007 10.7 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight