ChemSpider 2D Image | Diquat | C12H12N2

Diquat

  • Molecular FormulaC12H12N2
  • Average mass184.236 Da
  • Monoisotopic mass184.098953 Da
  • ChemSpider ID6537
  • Charge - Charge


More details:






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

1,1'-ethylene-2,2'-bipyridyldiylium
2764-72-9 [RN]
6,7-Dihydrodipyrido[1,2-a:2',1'-c]pyrazindiium [German] [ACD/IUPAC Name]
6,7-Dihydrodipyrido[1,2-a:2',1'-c]pyrazinediium [ACD/IUPAC Name]
6,7-Dihydrodipyrido[1,2-a:2',1'-c]pyrazinediium [French] [ACD/IUPAC Name]
Deiquat
Dipyrido(1,2-a:2',1'-c)pyrazinediium, 6,7-dihydro-
Dipyrido[1,2-a:2',1'-c]pyrazinediium, 6,7-dihydro- [ACD/Index Name]
Diquat [Wiki]
REGLOX
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:64163 [DBID]
ZINC00043472 [DBID]
  • Miscellaneous
    • Chemical Class:

      The organic cation formed formally by addition of an ethylene bridge between the nitrogen atoms of 2,2'-bipyridine. Most often available as the dibromide. ChEBI CHEBI:64163

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -4.71
ACD/LogD (pH 5.5): -5.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 8 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000148  (Modified Grain method)
    VP  (exp database):  1.00E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 4.96E-008 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  39.15
       log Kow used: 2.36 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  70 mg/L (20 deg C)
        Exper. Ref:  GUNTHER,FA ET AL. (1968)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1027.2 mg/L
    Wat Sol (Exper. database match) =  70.00
       Exper. Ref:  GUNTHER,FA ET AL. (1968)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.50E-11  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.164E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -8.844  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  11.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6598
   Biowin2 (Non-Linear Model)     :   0.5969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7920  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2692
   Biowin6 (MITI Non-Linear Model):   0.2044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1674
 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):  6.61E-006 Pa (4.96E-008 mm Hg)
  Log Koa (Koawin est  ): 11.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.454 
       Octanol/air (Koa) model:  0.0393 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.759 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5832 E-12 cm3/molecule-sec
      Half-Life =     2.985 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.821 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  828.8
      Log Koc:  2.918 

 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 = 1.119 (BCF = 13.15)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-011 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.271E+007  hours   (9.461E+005 days)
    Half-Life from Model Lake : 2.477E+008  hours   (1.032E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.000643        71.6         1000       
   Water     19.5            360          1000       
   Soil      80.3            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 743 hr




                    

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