ChemSpider 2D Image | 2,6-dinitrophenol | C6H4N2O5

2,6-dinitrophenol

  • Molecular FormulaC6H4N2O5
  • Average mass184.106 Da
  • Monoisotopic mass184.012024 Da
  • ChemSpider ID10837

More details:



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

2,6-dinitrophenol [ACD/IUPAC Name]
2,6-Dinitrofenol [Czech]
2,6-Dinitrophenol [German] [ACD/IUPAC Name]
2,6-Dinitrophénol [French] [ACD/IUPAC Name]
2,6-DNP
209-357-9 [EINECS]
573-56-8 [RN]
Phenol, 2,6-dinitro- [ACD/Index Name]
SL2975000
More...

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

F4QM4I92KC [DBID]
BRN 1913410 [DBID]
CCRIS 3104 [DBID]
D198803_ALDRICH [DBID]
HSDB 6306 [DBID]
NSC 6215 [DBID]
NSC6215 [DBID]
UNII:F4QM4I92KC [DBID]
UNII-F4QM4I92KC [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 239.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 104.8±10.2 °C
Index of Refraction: 1.661
Molar Refractivity: 41.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.60
ACD/LogD (pH 7.4): -1.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 79.7±3.0 dyne/cm
Molar Volume: 111.5±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) =  1.73
    Log Kow (Exper. database match) =  1.37
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-005  (Modified Grain method)
    MP  (exp database):  63.5 deg C
    Subcooled liquid VP: 0.000101 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):  3555
       log Kow used: 1.37 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.6 mg/L (18 deg C)
        Exper. Ref:  KEARNEY,PC & KAUFMAN,DD (1975A)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  911.18 mg/L
    Wat Sol (Exper. database match) =  5.60
       Exper. Ref:  KEARNEY,PC & KAUFMAN,DD (1975A)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-008  atm-m3/mole
   Group Method:   4.55E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.005E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (exp database)
  Log Kaw used:  -5.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1656
   Biowin2 (Non-Linear Model)     :   0.0238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5095  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4050  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1219
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2024
 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):  0.0135 Pa (0.000101 mm Hg)
  Log Koa (Koawin est  ): 7.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000223 
       Octanol/air (Koa) model:  5.11E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00798 
       Mackay model           :  0.0175 
       Octanol/air (Koa) model:  0.000408 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6606 E-12 cm3/molecule-sec
      Half-Life =    16.192 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  371.4
      Log Koc:  2.570 

 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 = 0.355 (BCF = 2.264)
       log Kow used: 1.37 (expkow database)

 Volatilization from Water:
    Henry LC:  2.76E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.878E+004  hours   (1199 days)
    Half-Life from Model Lake : 3.141E+005  hours   (1.309E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.317           389          1000       
   Water     35.9            900          1000       
   Soil      63.7            1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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