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Search term: C16H16N2O2S2 (Found by molecular formula)
ChemSpider 2D Image | 2,2'-Disulfanediylbis(N-phenylacetamide) | C16H16N2O2S2

2,2'-Disulfanediylbis(N-phenylacetamide)

  • Molecular FormulaC16H16N2O2S2
  • Average mass332.440 Da
  • Monoisotopic mass332.065308 Da
  • ChemSpider ID230205

More details:

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

2,2'-Disulfandiylbis(N-phenylacetamid) [German] [ACD/IUPAC Name]
2,2'-Disulfanediylbis(N-phenylacetamide) [ACD/IUPAC Name]
2,2'-Disulfanediylbis(N-phénylacétamide) [French] [ACD/IUPAC Name]
Acetamide, 2,2'-dithiobis[N-phenyl- [ACD/Index Name]
2-[(2-anilino-2-oxoethyl)disulfanyl]-N-phenylacetamide
3095-79-2 [RN]
AC1L66VX
AC1Q5ND6
ACETAMIDE,2,2'-DITHIOBIS[N-PHENYL-
acetanilide, dithiodi-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC95586 [DBID]
ZINC01615896 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 606.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.2±3.0 kJ/mol
    Flash Point: 320.7±27.3 °C
    Index of Refraction: 1.705
    Molar Refractivity: 95.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.08
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 217.92
    ACD/KOC (pH 5.5): 1641.94
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 217.92
    ACD/KOC (pH 7.4): 1641.95
    Polar Surface Area: 109 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 63.9±3.0 dyne/cm
    Molar Volume: 244.4±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-012  (Modified Grain method)
    Subcooled liquid VP: 3.09E-010 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):  69.4
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5342 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.374E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -12.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2658
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4001  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7888  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1574
   Biowin6 (MITI Non-Linear Model):   0.0377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7656
 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):  4.12E-008 Pa (3.09E-010 mm Hg)
  Log Koa (Koawin est  ): 14.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  72.8 
       Octanol/air (Koa) model:  114 
   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 = 260.7608 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.533 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    :  8574
      Log Koc:  3.933 

 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 = 1.154 (BCF = 14.25)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.907E+010  hours   (3.295E+009 days)
    Half-Life from Model Lake : 8.626E+011  hours   (3.594E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       0.000539        0.984        1000       
   Water     17.1            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


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