ChemSpider 2D Image | 4,6-Dinitroresorcinol | C6H4N2O6

4,6-Dinitroresorcinol

  • Molecular FormulaC6H4N2O6
  • Average mass200.106 Da
  • Monoisotopic mass200.006943 Da
  • ChemSpider ID55105

More details:

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

1,3-Benzenediol, 4,6-dinitro- [ACD/Index Name]
4,6-Dinitro-1,3-benzenediol [ACD/IUPAC Name]
4,6-Dinitro-1,3-benzènediol [French] [ACD/IUPAC Name]
4,6-Dinitro-1,3-benzoldiol [German] [ACD/IUPAC Name]
4,6-dinitrobenzene-1,3-diol
4,6-Dinitrobenzol-1,3-diol
4,6-Dinitroresorcinol
616-74-0 [RN]
"4,6-DINITROBENZENE-1,3-DIOL"
[616-74-0] [RN]
More...

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

Density: 1.8±0.1 g/cm3
Boiling Point: 404.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 186.0±11.6 °C
Index of Refraction: 1.713
Molar Refractivity: 43.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.27
ACD/LogD (pH 7.4): -2.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 100.6±3.0 dyne/cm
Molar Volume: 110.0±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-007  (Modified Grain method)
    Subcooled liquid VP: 3.56E-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):  3773
       log Kow used: 1.25 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  78.1 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  359.42 mg/L
    Wat Sol (Exper. database match) =  78.10
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols (dinitro)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.08E-009  atm-m3/mole
   Group Method:   5.60E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.340E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -6.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2738
   Biowin2 (Non-Linear Model)     :   0.0460
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5305  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4216  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1135
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3785
 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):  0.000475 Pa (3.56E-006 mm Hg)
  Log Koa (Koawin est  ): 7.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00632 
       Octanol/air (Koa) model:  1.17E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.186 
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  0.000939 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1777 E-12 cm3/molecule-sec
      Half-Life =     1.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.985 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.261 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  601.5
      Log Koc:  2.779 

 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 = 0.259 (BCF = 1.816)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  9.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.122E+004  hours   (3801 days)
    Half-Life from Model Lake : 9.952E+005  hours   (4.147E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.128           28           1000       
   Water     38              900          1000       
   Soil      61.8            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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