ChemSpider 2D Image | (2Z)-3-(1H-Benzimidazol-2-yl)-8-methoxy-N-[3-(trifluoromethyl)phenyl]-2H-chromen-2-imine | C24H16F3N3O2

(2Z)-3-(1H-Benzimidazol-2-yl)-8-methoxy-N-[3-(trifluoromethyl)phenyl]-2H-chromen-2-imine

  • Molecular FormulaC24H16F3N3O2
  • Average mass435.398 Da
  • Monoisotopic mass435.119446 Da
  • ChemSpider ID3861265

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-(1H-Benzimidazol-2-yl)-8-methoxy-N-[3-(trifluormethyl)phenyl]-2H-chromen-2-imin [German] [ACD/IUPAC Name]
(2Z)-3-(1H-Benzimidazol-2-yl)-8-methoxy-N-[3-(trifluoromethyl)phenyl]-2H-chromen-2-imine [ACD/IUPAC Name]
(2Z)-3-(1H-Benzimidazol-2-yl)-8-méthoxy-N-[3-(trifluorométhyl)phényl]-2H-chromén-2-imine [French] [ACD/IUPAC Name]
Benzenamine, N-[(2Z)-3-(1H-benzimidazol-2-yl)-8-methoxy-2H-1-benzopyran-2-ylidene]-3-(trifluoromethyl)- [ACD/Index Name]
(Z)-N-(3-(1H-benzo[d]imidazol-2-yl)-8-methoxy-2H-chromen-2-ylidene)-3-(trifluoromethyl)aniline
313954-50-6 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 611.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.8±3.0 kJ/mol
    Flash Point: 323.4±34.3 °C
    Index of Refraction: 1.628
    Molar Refractivity: 112.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.13
    ACD/LogD (pH 5.5): 5.86
    ACD/BCF (pH 5.5): 16091.46
    ACD/KOC (pH 5.5): 34266.87
    ACD/LogD (pH 7.4): 5.92
    ACD/BCF (pH 7.4): 18541.53
    ACD/KOC (pH 7.4): 39484.31
    Polar Surface Area: 60 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 43.5±7.0 dyne/cm
    Molar Volume: 316.3±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-013  (Modified Grain method)
    Subcooled liquid VP: 7.26E-011 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):  0.01005
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00093337 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.134E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -10.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1517
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6659  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0223  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2388
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1887
 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):  9.68E-009 Pa (7.26E-011 mm Hg)
  Log Koa (Koawin est  ): 16.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  310 
       Octanol/air (Koa) model:  3.93E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.4931 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.920 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.722E+006
      Log Koc:  6.571 

 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 = 4.045 (BCF = 1.11e+004)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.528E+008  hours   (2.303E+007 days)
    Half-Life from Model Lake : 6.031E+009  hours   (2.513E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.96  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       0.00317         0.685        1000       
   Water     1.34            4.32e+003    1000       
   Soil      46.4            8.64e+003    1000       
   Sediment  52.3            3.89e+004    0          
     Persistence Time: 9.53e+003 hr

    Click to predict properties on the Chemicalize site


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