ChemSpider 2D Image | D-methionine S-oxide | C5H11NO3S

D-methionine S-oxide

  • Molecular FormulaC5H11NO3S
  • Average mass165.211 Da
  • Monoisotopic mass165.045959 Da
  • ChemSpider ID130911
  • defined stereocentres - 1 of 2 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2R)-2-Amino-4-(methylsulfinyl)butanoic acid [ACD/IUPAC Name]
(2R)-2-Amino-4-(methylsulfinyl)butansäure [German] [ACD/IUPAC Name]
Acide (2R)-2-amino-4-(méthylsulfinyl)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-amino-4-(methylsulfinyl)-, (2R)- [ACD/Index Name]
D-methionine S-oxide
(2R)-2-AMINO-4-METHANESULFINYLBUTANOIC ACID
121249-47-6 [RN]
21056-56-4 [RN]
3226-65-1 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 434.3±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±6.0 kJ/mol
    Flash Point: 216.4±27.3 °C
    Index of Refraction: 1.570
    Molar Refractivity: 39.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -1.62
    ACD/LogD (pH 5.5): -3.81
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.82
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 100 Å2
    Polarizability: 15.5±0.5 10-24cm3
    Surface Tension: 74.4±3.0 dyne/cm
    Molar Volume: 119.3±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  -4.55
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  405.65  (Adapted Stein & Brown method)
        Melting Pt (deg C):  272.16  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.15E-008  (Modified Grain method)
        Subcooled liquid VP: 6.06E-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: -4.55 (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 :   1.33E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.500E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -4.55  (KowWin est)
      Log Kaw used:  -13.265  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.715
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8954
       Biowin2 (Non-Linear Model)     :   0.9180
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.2231  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0382  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4837
       Biowin6 (MITI Non-Linear Model):   0.3509
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.0067
     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):  0.000808 Pa (6.06E-006 mm Hg)
      Log Koa (Koawin est  ): 8.715
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00371 
           Octanol/air (Koa) model:  0.000127 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.118 
           Mackay model           :  0.229 
           Octanol/air (Koa) model:  0.0101 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 109.5984 E-12 cm3/molecule-sec
          Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.171 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.174 (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: -4.55 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.33E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.658E+011  hours   (2.358E+010 days)
        Half-Life from Model Lake : 6.173E+012  hours   (2.572E+011 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       4.02e-008       2.34         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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