ChemSpider 2D Image | 3,5-Dinitro-ortho-cresol | C7H6N2O5

3,5-Dinitro-ortho-cresol

  • Molecular FormulaC7H6N2O5
  • Average mass198.133 Da
  • Monoisotopic mass198.027664 Da
  • ChemSpider ID61439

More details:






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

3,5-Dinitro-ortho-cresol
2-Methyl-3,5-dinitrophenol [ACD/IUPAC Name]
2-Methyl-3,5-dinitrophenol [German] [ACD/IUPAC Name]
2-Méthyl-3,5-dinitrophénol [French] [ACD/IUPAC Name]
3,5-DINITRO-O-CRESOL
4,6-Dinitro-2-hydroxytoluene
Dinitro-ortho-cresol [Wiki]
o-Cresol, 3,5-dinitro-
Phenol, 2-methyl-3,5-dinitro- [ACD/Index Name]
"2-METHYL-3,5-DINITROPHENOL"
More...

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

AI3-00158 [DBID]
BRN 2562551 [DBID]
CCRIS 3141 [DBID]
NSC 8734 [DBID]
NSC8734 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 350.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 158.2±16.3 °C
Index of Refraction: 1.640
Molar Refractivity: 46.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.40
ACD/KOC (pH 5.5): 496.28
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 13.30
ACD/KOC (pH 7.4): 159.36
Polar Surface Area: 112 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 70.9±3.0 dyne/cm
Molar Volume: 127.8±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) =  2.27

 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):  5.48E-006  (Modified Grain method)
    Subcooled liquid VP: 4.95E-005 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):  1946
       log Kow used: 2.27 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  13 mg/L (15 deg C)
        Exper. Ref:  GUNTHER,FA ET AL. (1968)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4657.4 mg/L
    Wat Sol (Exper. database match) =  13.00
       Exper. Ref:  GUNTHER,FA ET AL. (1968)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.63E-012  atm-m3/mole
   Group Method:   4.88E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.342E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -9.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.675
      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):  0.0066 Pa (4.95E-005 mm Hg)
  Log Koa (Koawin est  ): 11.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000455 
       Octanol/air (Koa) model:  0.116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0162 
       Mackay model           :  0.0351 
       Octanol/air (Koa) model:  0.903 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5879 E-12 cm3/molecule-sec
      Half-Life =    18.193 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): 0.0256 (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 = 1.050 (BCF = 11.23)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.689E+007  hours   (7.037E+005 days)
    Half-Life from Model Lake : 1.842E+008  hours   (7.676E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.000437        437          1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.55e+003 hr




                    

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