ChemSpider 2D Image | 2-Methyl-4,6-dinitrophenolate | C7H5N2O5

2-Methyl-4,6-dinitrophenolate

  • Molecular FormulaC7H5N2O5
  • Average mass197.126 Da
  • Monoisotopic mass197.020401 Da
  • ChemSpider ID4237347

  • Charge - Charge

More details:

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

2-Methyl-4,6-dinitrophenolat [German] [ACD/IUPAC Name]
2-Methyl-4,6-dinitrophenolate [ACD/IUPAC Name]
2-Méthyl-4,6-dinitrophénolate [French] [ACD/IUPAC Name]
Phenol, 2-methyl-4,6-dinitro-, ion(1-) [ACD/Index Name]

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

ZINC01577154 [DBID]

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

Density:
Boiling Point: 332.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 149.2±16.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 2.41
ACD/KOC (pH 5.5): 31.54
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 115 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.27
    Log Kow (Exper. database match) =  2.13
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-006  (Modified Grain method)
    MP  (exp database):  86.6 deg C
    BP  (exp database):  378 deg C
    VP  (exp database):  1.20E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000488 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  678.4
       log Kow used: 2.13 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  198 mg/L (20 deg C)
        Exper. Ref:  SCHWARZENBACH,RP ET AL (1988)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  292.5 mg/L
    Wat Sol (Exper. database match) =  198.00
       Exper. Ref:  SCHWARZENBACH,RP ET AL (1988)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-008  atm-m3/mole
   Group Method:   4.88E-011  atm-m3/mole
   Exper Database: 1.40E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.533E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (exp database)
  Log Kaw used:  -4.242  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2136
   Biowin2 (Non-Linear Model)     :   0.0343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4037  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3163  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1304
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0740
 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):  0.0651 Pa (0.000488 mm Hg)
  Log Koa (Koawin est  ): 6.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.61E-005 
       Octanol/air (Koa) model:  5.78E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00166 
       Mackay model           :  0.00367 
       Octanol/air (Koa) model:  4.62E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3028 E-12 cm3/molecule-sec
      Half-Life =    35.329 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): 0.00267 (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 = 0.940 (BCF = 8.712)
       log Kow used: 2.13 (expkow database)

 Volatilization from Water:
    Henry LC:  1.4E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      590.1  hours   (24.59 days)
    Half-Life from Model Lake :       6556  hours   (273.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.44            848          1000       
   Water     25.9            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.118           8.1e+003     0          
     Persistence Time: 1e+003 hr

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