ChemSpider 2D Image | MFCD01026087 | C8H6N2S2

MFCD01026087

  • Molecular FormulaC8H6N2S2
  • Average mass194.277 Da
  • Monoisotopic mass193.997238 Da
  • ChemSpider ID2016837

More details:

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

1,4-DIHYDRO-2,3-QUINOXALINEDITHIONE
1199-03-7 [RN]
2,3-Chinoxalindithiol [German] [ACD/IUPAC Name]
2,3-Dimercaptoquinoxaline
2,3-Quinoxalinedithiol [French] [ACD/Index Name] [ACD/IUPAC Name]
2,3-QUINOXALINEDITHIOL [ACD/Index Name] [ACD/IUPAC Name]
MFCD01026087
quinoxaline-2,3-dithiol
"QUINOXALINE-2,3-DITHIOL"
[1199-03-7] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS125150 [DBID]
AIDS-125150 [DBID]
Maybridge1_004089 [DBID]
NSC 56344 [DBID]
NSC 63917 [DBID]
NSC 9434 [DBID]
NSC56344 [DBID]
NSC63917 [DBID]
NSC9434 [DBID]
USAF EK-7317 [DBID]
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: 376.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 181.2±26.5 °C
Index of Refraction: 1.778
Molar Refractivity: 56.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): -0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 103 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 73.9±3.0 dyne/cm
Molar Volume: 135.2±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) =  -0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.37E-008  (Modified Grain method)
    Subcooled liquid VP: 2.26E-006 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):  3539
       log Kow used: -0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.601E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.22  (KowWin est)
  Log Kaw used:  -7.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0754
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6614  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9783  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4203
   Biowin6 (MITI Non-Linear Model):   0.3036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6814
 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):  0.000301 Pa (2.26E-006 mm Hg)
  Log Koa (Koawin est  ): 7.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00996 
       Octanol/air (Koa) model:  6.17E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.443 
       Octanol/air (Koa) model:  0.000493 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.8876 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.837 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.354 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.39E+006  hours   (5.793E+004 days)
    Half-Life from Model Lake : 1.517E+007  hours   (6.319E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0115          3.67         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0895          8.1e+003     0          
     Persistence Time: 953 hr

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