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ChemSpider 2D Image | 3-(1,3-Benzodioxol-5-yl)-4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}benzonitrile | C27H20N4O3

3-(1,3-Benzodioxol-5-yl)-4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}benzonitrile

  • Molecular FormulaC27H20N4O3
  • Average mass448.473 Da
  • Monoisotopic mass448.153534 Da
  • ChemSpider ID8314170

More details:

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

3-(1,3-Benzodioxol-5-yl)-4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}benzonitrile [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-4-{[(4-cyanophényl)(1-méthyl-1H-imidazol-5-yl)méthoxy]méthyl}benzonitrile [French] [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-4-{[(4-cyanphenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}benzonitril [German] [ACD/IUPAC Name]
Benzonitrile, 3-(1,3-benzodioxol-5-yl)-4-[[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl]- [ACD/Index Name]
3-benzo[1,3]dioxol-5-yl-4-[(4-cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-benzonitrile
A313326 Analogue 22

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

Density: 1.3±0.1 g/cm3
Boiling Point: 700.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 377.2±32.9 °C
Index of Refraction: 1.655
Molar Refractivity: 129.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 142.86
ACD/KOC (pH 5.5): 729.60
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 804.73
ACD/KOC (pH 7.4): 4109.83
Polar Surface Area: 93 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 351.9±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-015  (Modified Grain method)
    Subcooled liquid VP: 3.32E-012 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):  1.348
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16349 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.009E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -12.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1060
   Biowin2 (Non-Linear Model)     :   0.0126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0173  (months      )
   Biowin4 (Primary Survey Model) :   3.0411  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4272
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1889
 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):  4.43E-010 Pa (3.32E-012 mm Hg)
  Log Koa (Koawin est  ): 16.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78E+003 
       Octanol/air (Koa) model:  2.95E+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 = 378.4729 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.348 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.095000 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.951 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    :  6062
      Log Koc:  3.783 

 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 = 1.814 (BCF = 65.15)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.351E+011  hours   (1.396E+010 days)
    Half-Life from Model Lake : 3.656E+012  hours   (1.523E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.00597         0.503        1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.558           1.3e+004     0          
     Persistence Time: 2.13e+003 hr

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