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Search term: MF = 'C_{12}H_{10}F_{3}N_{3}O_{2}'
ChemSpider 2D Image | 2-Methyl-4-nitro-1-[3-(trifluoromethyl)benzyl]-1H-imidazole | C12H10F3N3O2

2-Methyl-4-nitro-1-[3-(trifluoromethyl)benzyl]-1H-imidazole

  • Molecular FormulaC12H10F3N3O2
  • Average mass285.222 Da
  • Monoisotopic mass285.072510 Da
  • ChemSpider ID645162

More details:

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

1H-Imidazole, 2-methyl-4-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]- [ACD/Index Name]
2-Methyl-4-nitro-1-[3-(trifluormethyl)benzyl]-1H-imidazol [German] [ACD/IUPAC Name]
2-Methyl-4-nitro-1-[3-(trifluoromethyl)benzyl]-1H-imidazole [ACD/IUPAC Name]
2-Méthyl-4-nitro-1-[3-(trifluorométhyl)benzyl]-1H-imidazole [French] [ACD/IUPAC Name]
2-Methyl-4-nitro-1-(3-trifluoromethyl-benzyl)-1H-imidazole
2-methyl-4-nitro-1-[[3-(trifluoromethyl)phenyl]methyl]imidazole
2-METHYL-4-NITRO-1-{[3-(TRIFLUOROMETHYL)PHENYL]METHYL}-1H-IMIDAZOLE
2-methyl-4-nitro-1-{[3-(trifluoromethyl)phenyl]methyl}imidazole
356088-71-6 [RN]

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

EU-0007558 [DBID]
ZINC00170625 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 378.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.2±3.0 kJ/mol
    Flash Point: 182.7±26.5 °C
    Index of Refraction: 1.558
    Molar Refractivity: 65.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.65
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 57.90
    ACD/KOC (pH 5.5): 635.81
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 57.90
    ACD/KOC (pH 7.4): 635.83
    Polar Surface Area: 64 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 41.6±7.0 dyne/cm
    Molar Volume: 202.9±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.34E-007  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  4.729
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2021 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.825E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -4.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1590
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8115  (months      )
   Biowin4 (Primary Survey Model) :   2.9849  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2450
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2342
 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):  0.00196 Pa (1.47E-005 mm Hg)
  Log Koa (Koawin est  ): 8.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00153 
       Octanol/air (Koa) model:  0.000107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0524 
       Mackay model           :  0.109 
       Octanol/air (Koa) model:  0.00848 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6592 E-12 cm3/molecule-sec
      Half-Life =     1.890 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.680 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0807 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9030
      Log Koc:  3.956 

 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 = 2.104 (BCF = 127.1)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4038  hours   (168.2 days)
    Half-Life from Model Lake : 4.419E+004  hours   (1841 days)

 Removal In Wastewater Treatment:
    Total removal:              16.64  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.442           45.4         1000       
   Water     11.9            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  1.46            1.3e+004     0          
     Persistence Time: 2.01e+003 hr

    Click to predict properties on the Chemicalize site


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