ChemSpider 2D Image | 2,6-DINITRO-P-CRESOL | C7H6N2O5

2,6-DINITRO-P-CRESOL

  • Molecular FormulaC7H6N2O5
  • Average mass198.133 Da
  • Monoisotopic mass198.027664 Da
  • ChemSpider ID11379

More details:

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

2,6-dinitro-4methyl phenol
2,6-Dinitro-4-Methylphenol
2,6-DINITRO-P-CRESOL
210-203-8 [EINECS]
4-Methyl-2,6-dinitrophenol [ACD/IUPAC Name]
4-Methyl-2,6-dinitrophenol [German] [ACD/IUPAC Name]
4-Méthyl-2,6-dinitrophénol [French] [ACD/IUPAC Name]
609-93-8 [RN]
Phenol, 4-methyl-2,6-dinitro- [ACD/Index Name]
[609-93-8] [RN]
More...

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

L572BVH6NF [DBID]
227536_ALDRICH [DBID]
42115_FLUKA [DBID]
AI3-24606 [DBID]
BRN 1978786 [DBID]
HSDB 5434 [DBID]
NSC 33870 [DBID]
NSC33870 [DBID]
UNII:L572BVH6NF [DBID]
UNII-L572BVH6NF [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 270.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 117.7±14.4 °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: 2.33
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.91
ACD/LogD (pH 7.4): -0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
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):  1.55E-005  (Modified Grain method)
    MP  (exp database):  78 deg C
    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):  511.9
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  292.5 mg/L

 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: 5.30E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.894E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -5.664  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.934
      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  ): 7.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000455 
       Octanol/air (Koa) model:  2.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0162 
       Mackay model           :  0.0351 
       Octanol/air (Koa) model:  0.00168 

 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): 0.0256 (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:  5.3E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.555E+004  hours   (648 days)
    Half-Life from Model Lake : 1.698E+005  hours   (7074 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       0.409           848          1000       
   Water     19.6            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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