ChemSpider 2D Image | S,S'-butanediyldi-L-cysteine | C10H20N2O4S2

S,S'-butanediyldi-L-cysteine

  • Molecular FormulaC10H20N2O4S2
  • Average mass296.407 Da
  • Monoisotopic mass296.086456 Da
  • ChemSpider ID8765427

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,2'R)-3,3'-(1,4-Butandiyldisulfandiyl)bis(2-aminopropansäure) [German] [ACD/IUPAC Name]
(2R,2'R)-3,3'-(1,4-Butanediyldisulfanediyl)bis(2-aminopropanoic acid) [ACD/IUPAC Name]
50727-80-5 [RN]
Acide (2R,2'R)-3,3'-(1,4-butanediyldisulfanediyl)bis(2-aminopropanoïque) [French] [ACD/IUPAC Name]
S,S'-butanediyldi-L-cysteine
(2R)-2-AMINO-3-[(4-{[(2R)-2-AMINO-2-CARBOXYETHYL]SULFANYL}BUTYL)SULFANYL]PROPANOIC ACID
S,S-BUTANEDIYLDI-L-CYSTEINE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 529.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 88.1±6.0 kJ/mol
Flash Point: 274.2±30.1 °C
Index of Refraction: 1.596
Molar Refractivity: 74.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 1.30
ACD/LogD (pH 5.5): -2.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.37
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: 67.6±3.0 dyne/cm
Molar Volume: 218.9±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) =  -3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-011  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  1.679e+005
       log Kow used: -3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48653 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 :   8.05E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.741E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.73  (KowWin est)
  Log Kaw used:  -18.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0595
   Biowin2 (Non-Linear Model)     :   0.9094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3223  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2778  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4544
   Biowin6 (MITI Non-Linear Model):   0.1242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3884
 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):  2.35E-006 Pa (1.76E-008 mm Hg)
  Log Koa (Koawin est  ): 14.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28 
       Octanol/air (Koa) model:  139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.3968 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1304
      Log Koc:  3.115 

 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: -3.73 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.252E+017  hours   (5.217E+015 days)
    Half-Life from Model Lake : 1.366E+018  hours   (5.692E+016 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       3.46e-011       2.17         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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