ChemSpider 2D Image | 2,3-Dinitrophenol | C6H4N2O5

2,3-Dinitrophenol

  • Molecular FormulaC6H4N2O5
  • Average mass184.106 Da
  • Monoisotopic mass184.012024 Da
  • ChemSpider ID5956

More details:

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

2,3-Dinitrophenol [German] [ACD/IUPAC Name]
2,3-Dinitrophénol [French] [ACD/IUPAC Name]
2213580 [Beilstein]
247-096-2 [EINECS]
66-56-8 [RN]
Phenol, 2,3-dinitro- [ACD/Index Name]
WNR BQ FNW [WLN]
2,3-Dinitrofenol [Czech]
2,3-DNP
6191 [PubChem CID]
More...

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

735M30625H [DBID]
42155_FLUKA [DBID]
BRN 2213580 [DBID]
CCRIS 3101 [DBID]
NSC 156083 [DBID]
NSC156083 [DBID]
UNII:735M30625H [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 328.9±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 59.4±3.0 kJ/mol
    Flash Point: 151.2±12.2 °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: 2.31
    ACD/LogD (pH 5.5): 1.42
    ACD/BCF (pH 5.5): 5.05
    ACD/KOC (pH 5.5): 74.42
    ACD/LogD (pH 7.4): -0.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.45
    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

 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):  6.22E-006  (Modified Grain method)
    MP  (exp database):  144.5 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):  1765
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  911.18 mg/L

 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]:  8.537E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -5.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.678
      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  ): 7.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000223 
       Octanol/air (Koa) model:  1.17E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00798 
       Mackay model           :  0.0175 
       Octanol/air (Koa) model:  0.000935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5039 E-12 cm3/molecule-sec
      Half-Life =    21.224 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 = 0.629 (BCF = 4.255)
       log Kow used: 1.73 (estimated)

 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:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.281           509          1000       
   Water     28.9            900          1000       
   Soil      70.7            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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