ChemSpider 2D Image | 2,4-Dinitrobenzenemethanol | C7H6N2O5

2,4-Dinitrobenzenemethanol

  • Molecular FormulaC7H6N2O5
  • Average mass198.133 Da
  • Monoisotopic mass198.027664 Da
  • ChemSpider ID19731

More details:






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

(2,4-Dinitrophenyl)methanol [ACD/IUPAC Name]
(2,4-Dinitrophenyl)methanol [German] [ACD/IUPAC Name]
(2,4-Dinitrophényl)méthanol [French] [ACD/IUPAC Name]
2,4-Dinitrobenzenemethanol
4836-66-2 [RN]
Benzenemethanol, 2,4-dinitro- [ACD/Index Name]
"(2,4-DINITROPHENYL)METHANOL"
[4836-66-2] [RN]
2 4-dinitrobenzyl alcohol
2,4-dinitrobenzyl alcohol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 3056138 [DBID]
CCRIS 1765 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 377.8±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.0±3.0 kJ/mol
    Flash Point: 171.2±12.2 °C
    Index of Refraction: 1.641
    Molar Refractivity: 45.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.43
    ACD/LogD (pH 5.5): 1.03
    ACD/BCF (pH 5.5): 3.55
    ACD/KOC (pH 5.5): 86.11
    ACD/LogD (pH 7.4): 1.03
    ACD/BCF (pH 7.4): 3.55
    ACD/KOC (pH 7.4): 86.11
    Polar Surface Area: 112 Å2
    Polarizability: 18.2±0.5 10-24cm3
    Surface Tension: 73.6±3.0 dyne/cm
    Molar Volume: 126.9±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) =  0.71
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  352.92  (Adapted Stein & Brown method)
        Melting Pt (deg C):  120.78  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.82E-007  (Modified Grain method)
        Subcooled liquid VP: 4.3E-006 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):  4502
           log Kow used: 0.71 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  9578.1 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Dinitrobenzenes
           Benzyl Alcohols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.38E-012  atm-m3/mole
       Group Method:   3.22E-012  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.791E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.71  (KowWin est)
      Log Kaw used:  -9.860  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.570
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2019
       Biowin2 (Non-Linear Model)     :   0.0240
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5821  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4746  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1224
       Biowin6 (MITI Non-Linear Model):   0.0012
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2471
     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):  0.000573 Pa (4.3E-006 mm Hg)
      Log Koa (Koawin est  ): 10.570
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00523 
           Octanol/air (Koa) model:  0.00912 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.159 
           Mackay model           :  0.295 
           Octanol/air (Koa) model:  0.422 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   3.4847 E-12 cm3/molecule-sec
          Half-Life =     3.069 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    36.833 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.227 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  21.26
          Log Koc:  1.328 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.71 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.22E-012 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 2.559E+008  hours   (1.066E+007 days)
        Half-Life from Model Lake : 2.792E+009  hours   (1.163E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.87  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       5.23e-005       73.7         1000       
       Water     43.2            900          1000       
       Soil      56.7            1.8e+003     1000       
       Sediment  0.0872          8.1e+003     0          
         Persistence Time: 1.02e+003 hr
    
    
    
    
                        

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