ChemSpider 2D Image | D-Selenocystine | C6H12N2O4Se2

D-Selenocystine

  • Molecular FormulaC6H12N2O4Se2
  • Average mass334.091 Da
  • Monoisotopic mass335.912750 Da
  • ChemSpider ID31033

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,2'S)-3,3'-(1,2-Diselandiyl)bis(2-aminopropansäure) [German] [ACD/IUPAC Name]
(2S,2'S)-3,3'-(1,2-Diselanediyl)bis(2-aminopropanoic acid) [ACD/IUPAC Name]
(2S,2'S)-3,3'-diselane-1,2-diylbis(2-aminopropanoic acid) (non-preferred name)
26932-45-6 [RN]
Acide (2S,2'S)-3,3'-(1,2-disélanediyl)bis(2-aminopropanoïque) [French] [ACD/IUPAC Name]
D-Selenocystine
(2S)-2-AMINO-3-{[(2S)-2-AMINO-2-CARBOXYETHYL]DISELANYL}PROPANOIC ACID
(2S,2'S)-3,3'-diselanediylbis(2-aminopropanoic acid)
2897-21-4 [RN]
Alanine, 3,3'-diselenodi-, D-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

36B4M60N9C [DBID]
UNII:36B4M60N9C [DBID]

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

    Density:
    Boiling Point: 538.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.1 mmHg at 25°C
    Enthalpy of Vaporization: 89.2±6.0 kJ/mol
    Flash Point: 279.3±32.9 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 6
    #H bond donors: 6
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 1.86
    ACD/LogD (pH 5.5): -2.14
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 127 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) =  -6.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-011  (Modified Grain method)
    Subcooled liquid VP: 7.4E-008 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: -6.88 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  200 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  200.00
       Exper. Ref:  BEILSTEIN

 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]:  2.431E-017 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)         :   1.0415
   Biowin2 (Non-Linear Model)     :   0.8545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2390  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2234  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1446
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2845
 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):  9.87E-006 Pa (7.4E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.304 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.2491 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  112.7
      Log Koc:  2.052 

 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: -6.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-017 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.402E+013  hours   (1.834E+012 days)
    Half-Life from Model Lake : 4.802E+014  hours   (2.001E+013 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       1.66e-008       1.14         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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