ChemSpider 2D Image | Selenomethionine | C5H11NO2Se

Selenomethionine

  • Molecular FormulaC5H11NO2Se
  • Average mass196.106 Da
  • Monoisotopic mass196.995499 Da
  • ChemSpider ID14375

More details:






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

1464-42-2 [RN]
215-977-0 [EINECS]
2-Amino-4-(methylselanyl)butanoic acid [ACD/IUPAC Name]
2-Amino-4-(methylselanyl)butansäure [German] [ACD/IUPAC Name]
Acide 2-amino-4-(méthylsélanyl)butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2-amino-4-(methylseleno)- [ACD/Index Name]
DL-Selenomethionine
J9V40V4PKZ
Selenomethionine [Wiki]
SELENOMETHIONINE, DL-
More...

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

bmse000291 [DBID]
BRN 1758204 [DBID]
CCRIS 3970 [DBID]
CCRIS 5850 [DBID]
CHEBI:27585 [DBID]
HSDB 3564 [DBID]
HSDB 5698 [DBID]
NSC172801 [DBID]
NSC724226 [DBID]
S3875_SIGMA [DBID]

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

Density:
Boiling Point: 320.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 61.8±6.0 kJ/mol
Flash Point: 147.8±26.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.65
ACD/LogD (pH 5.5): -2.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.90
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) =  -3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.5E-008  (Modified Grain method)
    MP  (exp database):  265 dec deg C
    Subcooled liquid VP: 3.21E-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):  1.445e+005
       log Kow used: -3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82504 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 :   3.44E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.339E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.01  (KowWin est)
  Log Kaw used:  -8.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8807
   Biowin2 (Non-Linear Model)     :   0.8784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1548  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9936  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3917
   Biowin6 (MITI Non-Linear Model):   0.1814
 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):  0.00428 Pa (3.21E-005 mm Hg)
  Log Koa (Koawin est  ): 5.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000701 
       Octanol/air (Koa) model:  1.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0247 
       Mackay model           :  0.0531 
       Octanol/air (Koa) model:  1.36E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.5984 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.120 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0389 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.356
      Log Koc:  0.971 

 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: -3.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.383E+007  hours   (9.931E+005 days)
    Half-Life from Model Lake :   2.6E+008  hours   (1.083E+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       0.00085         2.24         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form