ChemSpider 2D Image | MFCD00019922 | C6H4N2O4

MFCD00019922

  • Molecular FormulaC6H4N2O4
  • Average mass168.107 Da
  • Monoisotopic mass168.017105 Da
  • ChemSpider ID60387

More details:






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

1,3-Benzenediol, 2,4-dinitroso- [ACD/Index Name]
118-02-5 [RN]
2,4-Dinitroso-1,3-benzenediol [ACD/IUPAC Name]
2,4-Dinitroso-1,3-benzènediol [French] [ACD/IUPAC Name]
2,4-dinitroso-1,3-benzenediol|MORDANT DYE (C.I. 10000)
2,4-Dinitroso-1,3-benzoldiol [German] [ACD/IUPAC Name]
2,4-Dinitrosobenzene-1,3-diol
2,4-DINITROSORESORCINOL
204-228-3 [EINECS]
MFCD00019922
More...

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

AI3-08867 [DBID]
AIDS019385 [DBID]
AIDS-019385 [DBID]
BRN 1957312 [DBID]
NSC 1541 [DBID]
NSC1541 [DBID]
Rezad 33 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 449.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 225.8±28.7 °C
Index of Refraction: 1.673
Molar Refractivity: 37.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.17
ACD/LogD (pH 5.5): -3.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 99 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 76.7±7.0 dyne/cm
Molar Volume: 99.1±7.0 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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-005  (Modified Grain method)
    MP  (exp database):  168 deg C
    Subcooled liquid VP: 0.00101 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):  5.221e+004
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22240 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.436E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -12.583  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8991
   Biowin2 (Non-Linear Model)     :   0.9197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9404  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3569
   Biowin6 (MITI Non-Linear Model):   0.2478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8067
 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):  0.135 Pa (0.00101 mm Hg)
  Log Koa (Koawin est  ): 13.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-005 
       Octanol/air (Koa) model:  5.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000804 
       Mackay model           :  0.00178 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.1635 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.822 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  755.6
      Log Koc:  2.878 

 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: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  6.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.188E+011  hours   (4.95E+009 days)
    Half-Life from Model Lake : 1.296E+012  hours   (5.4E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.46e-007       1.64         1000       
   Water     36.2            360          1000       
   Soil      63.8            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 598 hr




                    

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