ChemSpider 2D Image | L-Homocystine | C8H16N2O4S2

L-Homocystine

  • Molecular FormulaC8H16N2O4S2
  • Average mass268.354 Da
  • Monoisotopic mass268.055145 Da
  • ChemSpider ID388664
  • defined stereocentres - 2 of 2 defined stereocentres


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Featured data source



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

(2S,2'S)-4,4'-Disulfandiylbis(2-aminobutansäure) [German] [ACD/IUPAC Name]
(2S,2'S)-4,4'-Disulfanediylbis(2-aminobutanoic acid) [ACD/IUPAC Name]
(2S,2'S)-4,4'-Dithiobis(2-aminobutanoic acid)
(2S,2'S)-4,4'-Dithiobis(2-aminobutyric acid)
210-962-5 [EINECS]
626-72-2 [RN]
Acide (2S,2'S)-4,4'-disulfanediylbis(2-aminobutanoïque) [French] [ACD/IUPAC Name]
Butanoic acid, 4,4'-dithiobis[2-amino-, (2S,2'S)- [ACD/Index Name]
DL-Homocystine
homocystine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

53540_FLUKA [DBID]
C01817 [DBID]
H-3040 [DBID]
H5134_SIGMA [DBID]
H6010_SIGMA [DBID]
ZINC01529294 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 507.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 85.1±6.0 kJ/mol
Flash Point: 260.8±30.1 °C
Index of Refraction: 1.619
Molar Refractivity: 65.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 1.03
ACD/LogD (pH 5.5): -3.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 177 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 75.6±3.0 dyne/cm
Molar Volume: 185.9±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) =  -3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-011  (Modified Grain method)
    Subcooled liquid VP: 6.77E-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):  1.16e+005
       log Kow used: -3.35 (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) =  62133 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 :   8.78E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.534E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.35  (KowWin est)
  Log Kaw used:  -16.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0728
   Biowin2 (Non-Linear Model)     :   0.9373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3842  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3183  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4390
   Biowin6 (MITI Non-Linear Model):   0.1189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3365
 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):  9.03E-006 Pa (6.77E-008 mm Hg)
  Log Koa (Koawin est  ): 13.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.332 
       Octanol/air (Koa) model:  3.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 322.0752 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.911 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  383.5
      Log Koc:  2.584 

 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: -3.35 (estimated)

 Volatilization from Water:
    Henry LC:  8.78E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.092E+015  hours   (4.552E+013 days)
    Half-Life from Model Lake : 1.192E+016  hours   (4.965E+014 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       9.78e-010       0.797        1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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