Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
4-[(2R)-1,4-Dioxaspiro[4.4]non-2-ylmethyl]morpholin-4-ium
O1C3(OC[C@H]1C[NH+]2CCOCC2)CCCC3
InChI=1S/C12H21NO3/c1-2-4-12(3-1)15-10-11(16-12)9-13-5-7-14-8-6-13/h11H,1-10H2/p+1/t11-/m1/s1
XGXDCYCCRHUSNO-LLVKDONJSA-O
CSID:5318835, http://www.chemspider.com/Chemical-Structure.5318835.html (accessed 21:56, Jul 15, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 304.50 (Adapted Stein & Brown method) Melting Pt (deg C): 89.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00037 (Modified Grain method) Subcooled liquid VP: 0.00154 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): 2.145e+004 log Kow used: 1.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5782e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.159E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.38 (KowWin est) Log Kaw used: -8.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.629 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7919 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2039 (months ) Biowin4 (Primary Survey Model) : 3.0491 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2625 Biowin6 (MITI Non-Linear Model): 0.0855 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3594 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): 0.205 Pa (0.00154 mm Hg) Log Koa (Koawin est ): 9.629 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.46E-005 Octanol/air (Koa) model: 0.00104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000527 Mackay model : 0.00117 Octanol/air (Koa) model: 0.0771 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 174.4018 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.736 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000847 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.359 (BCF = 2.285) log Kow used: 1.38 (estimated) Volatilization from Water: Henry LC: 1.38E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.397E+006 hours (2.665E+005 days) Half-Life from Model Lake : 6.978E+007 hours (2.908E+006 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.0013 1.47 1000 Water 37.2 1.44e+003 1000 Soil 62.7 2.88e+003 1000 Sediment 0.09 1.3e+004 0 Persistence Time: 1.41e+003 hr
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