ChemSpider 2D Image | 2,5-Bis(dimethylamino)-1,4-benzoquinone | C10H14N2O2

2,5-Bis(dimethylamino)-1,4-benzoquinone

  • Molecular FormulaC10H14N2O2
  • Average mass194.230 Da
  • Monoisotopic mass194.105530 Da
  • ChemSpider ID86931

More details:






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

2,5-Bis(dimethylamino)-1,4-benzochinon [German] [ACD/IUPAC Name]
2,5-Bis(dimethylamino)-1,4-benzoquinone [ACD/IUPAC Name]
2,5-Bis(diméthylamino)-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,5-bis(dimethylamino)benzo-1,4-quinone
2,5-bis(dimethylamino)cyclohexa-2,5-diene-1,4-dione
2,5-Cyclohexadiene-1,4-dione, 2,5-bis(dimethylamino)- [ACD/Index Name]
1,4-Benzoquinone, 2,5-bis(dimethylamino)-
1521-02-4 [RN]
2, 5-Bis(dimethylamino)-1,4-benzoquinone
2,5-Bis(dimethylamino)-p-benzoquinone
More...

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

AI3-50904 [DBID]
BRN 2211414 [DBID]
NCIOpen2_000066 [DBID]
NSC 66042 [DBID]
NSC66042 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 289.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 117.8±19.7 °C
Index of Refraction: 1.548
Molar Refractivity: 53.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 3.32
ACD/KOC (pH 5.5): 82.14
ACD/LogD (pH 7.4): 0.99
ACD/BCF (pH 7.4): 3.32
ACD/KOC (pH 7.4): 82.17
Polar Surface Area: 41 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 42.6±5.0 dyne/cm
Molar Volume: 169.0±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) =  0.29
    Log Kow (Exper. database match) =  1.03
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000208  (Modified Grain method)
    Subcooled liquid VP: 0.00097 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):  6.29e+004
       log Kow used: 1.03 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.452E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (exp database)
  Log Kaw used:  -10.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2582
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2154  (months      )
   Biowin4 (Primary Survey Model) :   2.9471  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2141
   Biowin6 (MITI Non-Linear Model):   0.0493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5627
 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):  0.129 Pa (0.00097 mm Hg)
  Log Koa (Koawin est  ): 11.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E-005 
       Octanol/air (Koa) model:  0.123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000837 
       Mackay model           :  0.00185 
       Octanol/air (Koa) model:  0.908 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.8335 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.857 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00134 (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 = 0.093 (BCF = 1.239)
       log Kow used: 1.03 (expkow database)

 Volatilization from Water:
    Henry LC:  5.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.563E+009  hours   (6.513E+007 days)
    Half-Life from Model Lake : 1.705E+010  hours   (7.105E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       5.5e-006        1.68         1000       
   Water     42.9            1.44e+003    1000       
   Soil      57              2.88e+003    1000       
   Sediment  0.0923          1.3e+004     0          
     Persistence Time: 1.29e+003 hr




                    

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