ChemSpider 2D Image | 2,5-Diamino-1,4-benzenedithiol | C6H8N2S2

2,5-Diamino-1,4-benzenedithiol

  • Molecular FormulaC6H8N2S2
  • Average mass172.271 Da
  • Monoisotopic mass172.012894 Da
  • ChemSpider ID3790083

More details:

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

1,4-Benzenedithiol, 2,5-diamino- [ACD/Index Name]
2,5-Diamino-1,4-benzenedithiol [ACD/IUPAC Name]
2,5-Diamino-1,4-benzènedithiol [French] [ACD/IUPAC Name]
2,5-Diamino-1,4-benzoldithiol [German] [ACD/IUPAC Name]
[75464-52-7] [RN]
15657-79-1 [RN]
2,5-diamino-1,4-dimercaptobenzene
2,5-diaminobenzene-1,4-dithiol
2,5-Dimercaptobenzene-1,4-diamine
75464-52-7 [RN]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 375.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 181.1±27.9 °C
Index of Refraction: 1.802
Molar Refractivity: 51.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.36
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.13
ACD/KOC (pH 5.5): 23.89
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.10
ACD/KOC (pH 7.4): 23.25
Polar Surface Area: 130 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 79.5±3.0 dyne/cm
Molar Volume: 119.2±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000147 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):  8496
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  928.15 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Anilines (amino-para)
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-012  atm-m3/mole
   Group Method:   3.54E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.176E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -9.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1980
   Biowin2 (Non-Linear Model)     :   0.0373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5486  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3824  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0993
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0896
 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):  0.0196 Pa (0.000147 mm Hg)
  Log Koa (Koawin est  ): 10.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000153 
       Octanol/air (Koa) model:  0.00929 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0055 
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  0.426 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0088 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.3
      Log Koc:  2.297 

 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: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.171E+008  hours   (9.045E+006 days)
    Half-Life from Model Lake : 2.368E+009  hours   (9.867E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       4.61e-005       1.28         1000       
   Water     40.8            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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