ChemSpider 2D Image | 5-(2,5-Dichlorophenoxy)-1-methyl-4-nitro-1H-imidazole | C10H7Cl2N3O3

5-(2,5-Dichlorophenoxy)-1-methyl-4-nitro-1H-imidazole

  • Molecular FormulaC10H7Cl2N3O3
  • Average mass288.087 Da
  • Monoisotopic mass286.986450 Da
  • ChemSpider ID16902629

More details:






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

1H-Imidazole, 5-(2,5-dichlorophenoxy)-1-methyl-4-nitro- [ACD/Index Name]
5-(2,5-Dichlorophenoxy)-1-methyl-4-nitro-1H-imidazole [ACD/IUPAC Name]
5-(2,5-Dichlorophénoxy)-1-méthyl-4-nitro-1H-imidazole [French] [ACD/IUPAC Name]
5-(2,5-Dichlorphenoxy)-1-methyl-4-nitro-1H-imidazol [German] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 432.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 215.2±28.7 °C
Index of Refraction: 1.654
Molar Refractivity: 66.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 133.67
ACD/KOC (pH 5.5): 1157.23
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 133.67
ACD/KOC (pH 7.4): 1157.23
Polar Surface Area: 73 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 57.1±7.0 dyne/cm
Molar Volume: 181.7±7.0 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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.58E-008  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  18.48
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.334 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.145E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -6.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0724
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9216  (months      )
   Biowin4 (Primary Survey Model) :   3.0702  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0917
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4658
 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):  0.000284 Pa (2.13E-006 mm Hg)
  Log Koa (Koawin est  ): 9.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  0.00135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.276 
       Mackay model           :  0.458 
       Octanol/air (Koa) model:  0.0972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8226 E-12 cm3/molecule-sec
      Half-Life =     2.798 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.367 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  786.8
      Log Koc:  2.896 

 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 = 1.556 (BCF = 35.94)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.615E+005  hours   (1.09E+004 days)
    Half-Life from Model Lake : 2.853E+006  hours   (1.189E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       0.0279          67.2         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.238           1.3e+004     0          
     Persistence Time: 2.6e+003 hr




                    

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