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

ChemSpider 2D Image | N-(Methylsulfonyl)-D-alanine | C4H9NO4S

N-(Methylsulfonyl)-D-alanine

  • Molecular FormulaC4H9NO4S
  • Average mass167.184 Da
  • Monoisotopic mass167.025223 Da
  • ChemSpider ID5767752
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-[(methylsulfonyl)amino]propanoic acid
D-Alanine, N-(methylsulfonyl)- [ACD/Index Name]
N-(Methylsulfonyl)-D-alanin [German] [ACD/IUPAC Name]
N-(Methylsulfonyl)-D-alanine [ACD/IUPAC Name]
N-(Méthylsulfonyl)-D-alanine [French] [ACD/IUPAC Name]
(2R)-2-methanesulfonamidopropanoic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 335.1±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 63.5±6.0 kJ/mol
Flash Point: 156.5±28.4 °C
Index of Refraction: 1.492
Molar Refractivity: 34.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.97
ACD/LogD (pH 5.5): -3.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 119.4±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) =  -0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000156  (Modified Grain method)
    Subcooled liquid VP: 0.000939 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):  9.915e+005
       log Kow used: -0.94 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.461E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.94  (KowWin est)
  Log Kaw used:  -7.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7406
   Biowin2 (Non-Linear Model)     :   0.7821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1943  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9921  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3461
   Biowin6 (MITI Non-Linear Model):   0.2267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6979
 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):  0.125 Pa (0.000939 mm Hg)
  Log Koa (Koawin est  ): 6.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E-005 
       Octanol/air (Koa) model:  7.55E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000865 
       Mackay model           :  0.00191 
       Octanol/air (Koa) model:  6.04E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2796 E-12 cm3/molecule-sec
      Half-Life =     0.700 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.400 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.409
      Log Koc:  0.149 

 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: -0.94 (estimated)

 Volatilization from Water:
    Henry LC:  9.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.282E+005  hours   (3.451E+004 days)
    Half-Life from Model Lake : 9.036E+006  hours   (3.765E+005 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       0.0213          16.8         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 575 hr




                    

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