ChemSpider 2D Image | (2-Ammonio-2-carboxylatoethyl)(dioxido)-lambda~6~-selanyl | C3H6NO4Se

(2-Ammonio-2-carboxylatoethyl)(dioxido)-λ6-selanyl

  • Molecular FormulaC3H6NO4Se
  • Average mass199.044 Da
  • Monoisotopic mass199.946198 Da
  • ChemSpider ID21239513

More details:

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

(2-Ammonio-2-carboxylatoethyl)(dioxido)-λ6-selanyl [ACD/IUPAC Name]
(2-Ammonio-2-carboxylatoethyl)(dioxido)-λ6-selanyl [German] [ACD/IUPAC Name]
(2-Ammonio-2-carboxylatoéthyl)(dioxydo)-λ6-sélanyl [French] [ACD/IUPAC Name]
Selenyl, (2-amino-2-carboxyethyl)dioxido- [ACD/Index Name]
(2R)-2-amino-3-selenonylpropanoic acid
[(2R)-2-amino-2-carboxyethane]selenonyl
Dioxyselenocysteine

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

No predicted properties have been calculated for this compound.

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-007  (Modified Grain method)
    Subcooled liquid VP: 0.000189 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: -4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0426e+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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.414E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8793
   Biowin2 (Non-Linear Model)     :   0.8738
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1484  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9894  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3332
   Biowin6 (MITI Non-Linear Model):   0.1150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0603
 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):  0.0252 Pa (0.000189 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000119 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00428 
       Mackay model           :  0.00943 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.1245 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.145 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00686 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.842
      Log Koc:  0.894 

 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: -4.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.841E+009  hours   (2.434E+008 days)
    Half-Life from Model Lake : 6.371E+010  hours   (2.655E+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       3.36e-006       2.29         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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