ChemSpider 2D Image | 2,2'-Disulfanediylbis(4-ethoxyaniline) | C16H20N2O2S2

2,2'-Disulfanediylbis(4-ethoxyaniline)

  • Molecular FormulaC16H20N2O2S2
  • Average mass336.472 Da
  • Monoisotopic mass336.096619 Da
  • ChemSpider ID4055669

More details:

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

2,2'-Disulfandiylbis(4-ethoxyanilin) [German] [ACD/IUPAC Name]
2,2'-Disulfanediylbis(4-ethoxyaniline) [ACD/IUPAC Name]
2,2'-Disulfanediylbis(4-éthoxyaniline) [French] [ACD/IUPAC Name]
Benzenamine, 2,2'-dithiobis[4-ethoxy- [ACD/Index Name]
[2-[(2-amino-5-ethoxy-phenyl)disulfanyl]-4-ethoxy-phenyl]amine
{2-[(2-amino-5-ethoxyphenyl)dithio]-4-ethoxyphenyl}amine
2-[(2-amino-5-ethoxyphenyl)disulfanyl]-4-ethoxyaniline
34250-62-9 [RN]
di2-amino-5-ethoxyphenyl disulfide

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

ZINC05206467 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 490.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 250.2±28.7 °C
    Index of Refraction: 1.661
    Molar Refractivity: 96.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 384.40
    ACD/KOC (pH 5.5): 2447.67
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 393.85
    ACD/KOC (pH 7.4): 2507.86
    Polar Surface Area: 121 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 62.4±5.0 dyne/cm
    Molar Volume: 261.7±5.0 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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-010  (Modified Grain method)
    Subcooled liquid VP: 4.17E-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):  6.092
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67821 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.357E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -11.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3837
   Biowin2 (Non-Linear Model)     :   0.2523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0695  (months      )
   Biowin4 (Primary Survey Model) :   3.2998  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0648
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0433
 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):  5.56E-006 Pa (4.17E-008 mm Hg)
  Log Koa (Koawin est  ): 15.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.54 
       Octanol/air (Koa) model:  671 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 437.3468 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.609 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.64E+004
      Log Koc:  4.215 

 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 = 2.085 (BCF = 121.6)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.879E+010  hours   (1.2E+009 days)
    Half-Life from Model Lake : 3.141E+011  hours   (1.309E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       5.41e-006       0.587        1000       
   Water     9               1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1.05            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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