ChemSpider 2D Image | L-Penicillamine disulfide | C10H20N2O4S2

L-Penicillamine disulfide

  • Molecular FormulaC10H20N2O4S2
  • Average mass296.407 Da
  • Monoisotopic mass296.086456 Da
  • ChemSpider ID80058
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

L-Penicillamine disulfide
(2R,2'R)-3,3'-Disulfandiylbis(2-amino-3-methylbutansäure) [German] [ACD/IUPAC Name]
(2R,2'R)-3,3'-Disulfandiylbis(2-amino-3-methylbutansäure) (non-preferred name) [German] [ACD/IUPAC Name]
(2R,2'R)-3,3'-Disulfanediylbis(2-amino-3-methylbutanoic acid) [ACD/IUPAC Name]
(2R,2'R)-3,3'-Disulfanediylbis(2-amino-3-methylbutanoic acid) (non-preferred name) [ACD/IUPAC Name]
113626-33-8 [RN]
4068OHN8SA
Acide (2R,2'R)-3,3'-disulfanediylbis(2-amino-3-méthylbutanoïque) [French] [ACD/IUPAC Name]
Acide (2R,2'R)-3,3'-disulfanediylbis(2-amino-3-méthylbutanoïque) (non-preferred name) [French] [ACD/IUPAC Name]
L-Valine, 3,3′-dithiobis-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

76422_FLUKA [DBID]
NSC 87505 [DBID]
P1101_ALDRICH [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 467.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 79.9±6.0 kJ/mol
Flash Point: 236.2±28.7 °C
Index of Refraction: 1.595
Molar Refractivity: 74.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.62
ACD/LogD (pH 5.5): -1.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 177 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 63.4±3.0 dyne/cm
Molar Volume: 219.0±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) =  -2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-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):  1.797e+004
       log Kow used: -2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35059 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 :   1.55E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.092E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.59  (KowWin est)
  Log Kaw used:  -16.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6916
   Biowin2 (Non-Linear Model)     :   0.2422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8980  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9709  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2948
   Biowin6 (MITI Non-Linear Model):   0.0252
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2458
 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  ): 13.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.332 
       Octanol/air (Koa) model:  9.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 301.9966 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.501 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    :  680
      Log Koc:  2.833 

 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: -2.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.503E+014  hours   (2.71E+013 days)
    Half-Life from Model Lake : 7.094E+015  hours   (2.956E+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       1.16e-009       0.85         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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