ChemSpider 2D Image | Methylselenocysteine | C4H9NO2Se

Methylselenocysteine

  • Molecular FormulaC4H9NO2Se
  • Average mass182.080 Da
  • Monoisotopic mass182.979858 Da
  • ChemSpider ID129633

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

26046-90-2 [RN]
3-(Methylselanyl)-L-alanin [German] [ACD/IUPAC Name]
3-(Methylselanyl)-L-alanine [ACD/IUPAC Name]
3-(Méthylsélanyl)-L-alanine [French] [ACD/IUPAC Name]
3-(Methylseleno)-L-alanine
L-Alanine, 3-(methylseleno)- [ACD/Index Name]
Methylselenocysteine [Wiki]
Se-methylselenocysteine
(2R)-2-amino-3-(methylselanyl)propanoic acid
(2R)-2-amino-3-(methylseleno)propanoic acid
More...

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

TWK220499Z [DBID]
09974_FLUKA [DBID]
2574-71-2; 26046-90-2 [DBID]
2636762 [DBID]
C08293 [DBID]
CCRIS 5465 [DBID]
UNII:TWK220499Z [DBID]
UNII-TWK220499Z [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 314.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.1±6.0 kJ/mol
Flash Point: 143.7±26.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.89
ACD/LogD (pH 5.5): -3.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-007  (Modified Grain method)
    Subcooled liquid VP: 6.09E-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):  4.458e+005
       log Kow used: -3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6379e+005 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 :   2.59E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.048E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.50  (KowWin est)
  Log Kaw used:  -8.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8874
   Biowin2 (Non-Linear Model)     :   0.8981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1858  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0139  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3841
   Biowin6 (MITI Non-Linear Model):   0.1778
 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):  0.00812 Pa (6.09E-005 mm Hg)
  Log Koa (Koawin est  ): 5.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000369 
       Octanol/air (Koa) model:  7.33E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0132 
       Mackay model           :  0.0287 
       Octanol/air (Koa) model:  5.86E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.1853 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.134 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.073
      Log Koc:  0.705 

 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: -3.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.05E+007  hours   (1.271E+006 days)
    Half-Life from Model Lake : 3.328E+008  hours   (1.387E+007 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       0.000624        2.27         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr

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