Try beta.chemspider
- Charge
- 2 of 2 defined stereocentres
(2S,6S)-6-(Carboxymethyl)-2-hydroxy-2,4,4-trimethylmorpholin-4-ium
C[C@]1(C[N+](C[C@@H](O1)CC(=O)O)(C)C)O
InChI=1S/C9H17NO4/c1-9(13)6-10(2,3)5-7(14-9)4-8(11)12/h7,13H,4-6H2,1-3H3/p+1/t7-,9-/m0/s1
WAAJAUDCIOFWJE-CBAPKCEASA-O
CSID:114067, http://www.chemspider.com/Chemical-Structure.114067.html (accessed 14:58, Apr 26, 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) = -2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.99 (Adapted Stein & Brown method) Melting Pt (deg C): 204.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.39E-012 (Modified Grain method) Subcooled liquid VP: 6.6E-010 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: -2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.4702e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.255E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.62 (KowWin est) Log Kaw used: -21.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.632 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1917 Biowin2 (Non-Linear Model) : 0.0121 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8916 (weeks ) Biowin4 (Primary Survey Model) : 3.7754 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4480 Biowin6 (MITI Non-Linear Model): 0.2978 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4196 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): 8.8E-008 Pa (6.6E-010 mm Hg) Log Koa (Koawin est ): 18.632 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 34.1 Octanol/air (Koa) model: 1.05E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.5166 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.021 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (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 = 0.500 (BCF = 3.162) log Kow used: -2.62 (estimated) Volatilization from Water: Henry LC: 1.37E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.108E+019 hours (2.545E+018 days) Half-Life from Model Lake : 6.663E+020 hours (2.776E+019 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 5.86e-013 4.04 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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