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Search term: MF = 'C_{4}H_{9}NO_{4}S'

ChemSpider 2D Image | 3-(Methylsulfonyl)-L-alanine | C4H9NO4S

3-(Methylsulfonyl)-L-alanine

  • Molecular FormulaC4H9NO4S
  • Average mass167.184 Da
  • Monoisotopic mass167.025223 Da
  • ChemSpider ID9458258
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

3-(Methylsulfonyl)-L-alanin [German] [ACD/IUPAC Name]
3-(Methylsulfonyl)-L-alanine [ACD/IUPAC Name]
3-(Méthylsulfonyl)-L-alanine [French] [ACD/IUPAC Name]
L-Alanine, 3-(methylsulfonyl)- [ACD/Index Name]
(2R)-2-amino-3-methanesulfonylpropanoic acid
17585-61-4 [RN]
MFCD29907305

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 434.4±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: 216.5±27.3 °C
Index of Refraction: 1.518
Molar Refractivity: 34.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.00
ACD/LogD (pH 5.5): -3.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 106 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 63.6±3.0 dyne/cm
Molar Volume: 114.3±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) =  -4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.74E-009  (Modified Grain method)
    Subcooled liquid VP: 7.34E-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: -4.93 (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 :   1.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.703E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.93  (KowWin est)
  Log Kaw used:  -11.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8945
   Biowin2 (Non-Linear Model)     :   0.9159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2188  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0354  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4284
   Biowin6 (MITI Non-Linear Model):   0.2495
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9807
 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):  0.000979 Pa (7.34E-006 mm Hg)
  Log Koa (Koawin est  ): 6.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00307 
       Octanol/air (Koa) model:  5.6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0997 
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  4.48E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.1853 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.134
      Log Koc:  0.054 

 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: -4.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.008E+009  hours   (2.503E+008 days)
    Half-Life from Model Lake : 6.554E+010  hours   (2.731E+009 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       3.75e-006       5.33         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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