Try beta.chemspider
- Charge
- 1 of 2 defined stereocentres
{[(3R)-3-Carboxy-3-oxaziridinyl](hydroxy)methyl}sulfonium
C([C@@]1(NO1)C(=O)O)(O)[SH2+]
InChI=1S/C3H5NO4S/c5-1(6)3(2(7)9)4-8-3/h2,4,7,9H,(H,5,6)/p+1/t2?,3-/m1/s1
UXLWBOKCBIGNPO-ZJRLKYRESA-O
CSID:4483956, http://www.chemspider.com/Chemical-Structure.4483956.html (accessed 04:51, Jun 1, 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) = -0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 313.06 (Adapted Stein & Brown method) Melting Pt (deg C): 111.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.2E-006 (Modified Grain method) Subcooled liquid VP: 5.82E-005 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): 7.185e+005 log Kow used: -0.70 (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-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.300E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7221 Biowin2 (Non-Linear Model) : 0.7051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1732 (weeks ) Biowin4 (Primary Survey Model) : 3.9884 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6158 Biowin6 (MITI Non-Linear Model): 0.6323 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6555 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): 0.00776 Pa (5.82E-005 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000387 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0138 Mackay model : 0.03 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.0117 E-12 cm3/molecule-sec Half-Life = 0.713 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.550 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0219 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1 Log Koc: 0.000 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: -0.70 (estimated) Volatilization from Water: Henry LC: 2.3E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.151E+008 hours (1.313E+007 days) Half-Life from Model Lake : 3.437E+009 hours (1.432E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 5.5e-005 17.1 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 580 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight