- Charge
- 2 of 2 defined stereocentres
(2S,5S)-5-(Chloromethyl)-2-(4-methylphenyl)-1,3-oxazolidin-3-ium
ClC[C@H]2O[C@@H](c1ccc(cc1)C)[NH2+]C2
InChI=1S/C11H14ClNO/c1-8-2-4-9(5-3-8)11-13-7-10(6-12)14-11/h2-5,10-11,13H,6-7H2,1H3/p+1/t10-,11+/m1/s1
ADZPAMCMIRQXAV-MNOVXSKESA-O
CSID:5418713, http://www.chemspider.com/Chemical-Structure.5418713.html (accessed 06:58, Mar 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) = 2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 319.46 (Adapted Stein & Brown method) Melting Pt (deg C): 97.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000135 (Modified Grain method) Subcooled liquid VP: 0.00069 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): 3801 log Kow used: 2.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10678 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.14E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.893E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.35 (KowWin est) Log Kaw used: -5.535 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.885 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3965 Biowin2 (Non-Linear Model) : 0.0268 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4991 (weeks-months) Biowin4 (Primary Survey Model) : 3.4067 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2644 Biowin6 (MITI Non-Linear Model): 0.0461 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0335 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): 0.092 Pa (0.00069 mm Hg) Log Koa (Koawin est ): 7.885 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.26E-005 Octanol/air (Koa) model: 1.88E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00118 Mackay model : 0.0026 Octanol/air (Koa) model: 0.0015 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.4363 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.404 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00189 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 527.5 Log Koc: 2.722 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 = 1.111 (BCF = 12.92) log Kow used: 2.35 (estimated) Volatilization from Water: Henry LC: 7.14E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.193E+004 hours (497.2 days) Half-Life from Model Lake : 1.303E+005 hours (5429 days) Removal In Wastewater Treatment: Total removal: 2.74 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.64 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 0.119 2.81 1000 Water 23.7 900 1000 Soil 76 1.8e+003 1000 Sediment 0.15 8.1e+003 0 Persistence Time: 983 hr
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