ChemSpider 2D Image | 1,2-Bis[2-aminophenylthio]ethane | C14H16N2S2

1,2-Bis[2-aminophenylthio]ethane

  • Molecular FormulaC14H16N2S2
  • Average mass276.420 Da
  • Monoisotopic mass276.075500 Da
  • ChemSpider ID83366

More details:

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

1,2-Bis[2-aminophenylthio]ethane
2,2'-(1,2-Ethandiyldisulfandiyl)dianilin [German] [ACD/IUPAC Name]
2,2'-(1,2-Ethanediyldisulfanediyl)dianiline [ACD/IUPAC Name]
2,2'-(1,2-Éthanediyldisulfanediyl)dianiline [French] [ACD/IUPAC Name]
2,2'-(Ethane-1,2-diyldisulfanediyl)dianiline
257-901-9 [EINECS]
52411-33-3 [RN]
Benzenamine, 2,2'-[1,2-ethanediylbis(thio)]bis- [ACD/Index Name]
[52411-33-3] [RN]
1,2-di(o-aminophenylthio)ethane
More...

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

BRN 2739761 [DBID]
CCRIS 3551 [DBID]
CCRIS 7519 [DBID]
ZINC02577673 [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: 452.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±3.0 kJ/mol
    Flash Point: 227.5±24.6 °C
    Index of Refraction: 1.698
    Molar Refractivity: 84.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 47.97
    ACD/KOC (pH 5.5): 553.77
    ACD/LogD (pH 7.4): 2.52
    ACD/BCF (pH 7.4): 48.54
    ACD/KOC (pH 7.4): 560.43
    Polar Surface Area: 103 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 64.9±5.0 dyne/cm
    Molar Volume: 217.8±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-008  (Modified Grain method)
    Subcooled liquid VP: 6.35E-007 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):  44.96
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7432 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-014  atm-m3/mole
   Group Method:   2.81E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.440E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -11.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1485
   Biowin2 (Non-Linear Model)     :   0.0087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3184  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2322  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2610
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4310
 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):  8.47E-005 Pa (6.35E-007 mm Hg)
  Log Koa (Koawin est  ): 14.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0354 
       Octanol/air (Koa) model:  111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.561 
       Mackay model           :  0.739 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.1455 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.65 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.236E+004
      Log Koc:  4.510 

 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 = 1.619 (BCF = 41.63)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.464E+010  hours   (1.443E+009 days)
    Half-Life from Model Lake : 3.779E+011  hours   (1.575E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       5.75e-007       1.71         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.298           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement