ChemSpider 2D Image | MFCD00021594 | C26H26N4O2S2

MFCD00021594

  • Molecular FormulaC26H26N4O2S2
  • Average mass490.640 Da
  • Monoisotopic mass490.149719 Da
  • ChemSpider ID17966999

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1259-69-4 [RN]
215-022-8 [EINECS]
L-Cystinamide, N,N'-di-2-naphthalenyl- [ACD/Index Name]
L-cystine di-2-naphthylamide
L-Cystine di-β-naphthylamide
L-Cystine-di-2-naphthylamide
MFCD00021594
N,N'-Di-2-naphthyl-L-cystinamid [German] [ACD/IUPAC Name]
N,N'-Di-2-naphthyl-L-cystinamide [ACD/IUPAC Name]
N,N'-Di-2-naphtyl-L-cystinamide [French] [ACD/IUPAC Name]
More...

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

3183259 [DBID]
30260_FLUKA [DBID]
C9005_SIGMA [DBID]
  • Miscellaneous

    • Chemical Class:

      An <stereo>L</stereo>-cysteine derivative that is the amide obtained by formal condensation of the carboxy groups of <stereo>L</stereo>-cystine with the amino groups from two molecules of 2-naphthylam ine. ChEBI CHEBI:90428
      An L-cysteine derivative that is the amide obtained by formal condensation of the carboxy groups of L-cystine with the amino groups from two molecules of 2-naphthylam; ine. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90428
      An L-cysteine derivative that is the amide obtained by formal condensation of the carboxy groups of L-cystine with the amino groups from two molecules of 2-naphthylamine. ChEBI CHEBI:90428

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

Density: 1.4±0.1 g/cm3
Boiling Point: 810.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 117.9±3.0 kJ/mol
Flash Point: 444.2±34.3 °C
Index of Refraction: 1.769
Molar Refractivity: 146.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 52.93
ACD/KOC (pH 5.5): 353.04
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 321.83
ACD/KOC (pH 7.4): 2146.55
Polar Surface Area: 161 Å2
Polarizability: 58.2±0.5 10-24cm3
Surface Tension: 72.2±3.0 dyne/cm
Molar Volume: 353.8±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  788.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  347.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-019  (Modified Grain method)
    Subcooled liquid VP: 6.69E-016 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):  0.0718
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.87862 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.55E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.259E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -19.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2419
   Biowin2 (Non-Linear Model)     :   0.9745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0554  (months      )
   Biowin4 (Primary Survey Model) :   3.6373  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3151
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5608
 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):  8.92E-014 Pa (6.69E-016 mm Hg)
  Log Koa (Koawin est  ): 22.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.36E+007 
       Octanol/air (Koa) model:  1.77E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 557.1121 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.823 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.32E+007
      Log Koc:  7.521 

 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 = 1.959 (BCF = 90.94)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  9.55E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.358E+018  hours   (5.658E+016 days)
    Half-Life from Model Lake : 1.481E+019  hours   (6.173E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       1.92e-005       0.461        1000       
   Water     9.3             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.706           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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