ChemSpider 2D Image | Methionine sulfone | C5H11NO4S

Methionine sulfone

  • Molecular FormulaC5H11NO4S
  • Average mass181.210 Da
  • Monoisotopic mass181.040878 Da
  • ChemSpider ID392966
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-Amino-4-(methylsulfonyl)butanoic acid [ACD/IUPAC Name]
(2S)-2-Amino-4-(methylsulfonyl)butansäure [German] [ACD/IUPAC Name]
230-774-7 [EINECS]
7314-32-1 [RN]
Acide (2S)-2-amino-4-(méthylsulfonyl)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-amino-4-(methylsulfonyl)-, (2S)- [ACD/Index Name]
L-2-Amino-4-(methylsulfonyl)butanoic acid
L-METHIONINE SULFONE
Methionine sulfone
methionine sulfone zwitterion
More...

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

64400_FLUKA [DBID]
LI7 [DBID]
M0876_SIGMA [DBID]
ZINC01691392 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 450.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 77.8±6.0 kJ/mol
Flash Point: 226.3±27.3 °C
Index of Refraction: 1.512
Molar Refractivity: 39.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.27
ACD/LogD (pH 5.5): -3.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 106 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 130.8±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) =  -4.44
    Log Kow (Exper. database match) =  -3.10
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-009  (Modified Grain method)
    Subcooled liquid VP: 3.83E-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):  2.053e+005
       log Kow used: -3.10 (expkow database)
       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 :   1.68E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.460E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.10  (exp database)
  Log Kaw used:  -11.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8878
   Biowin2 (Non-Linear Model)     :   0.8992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1878  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0151  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4361
   Biowin6 (MITI Non-Linear Model):   0.2541
 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):  0.000511 Pa (3.83E-006 mm Hg)
  Log Koa (Koawin est  ): 8.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00587 
       Octanol/air (Koa) model:  2.84E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.175 
       Mackay model           :  0.32 
       Octanol/air (Koa) model:  0.00227 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.5984 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.247 (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: -3.10 (expkow database)

 Volatilization from Water:
    Henry LC:  1.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.691E+009  hours   (1.955E+008 days)
    Half-Life from Model Lake : 5.118E+010  hours   (2.132E+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       5.97e-006       5.18         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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