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Search term: MF = 'C_{25}H_{19}Cl_{2}N_{3}O'
ChemSpider 2D Image | 4-{[(4',5-Dichloro-2-biphenylyl)methoxy](1-methyl-1H-imidazol-5-yl)methyl}benzonitrile | C25H19Cl2N3O

4-{[(4',5-Dichloro-2-biphenylyl)methoxy](1-methyl-1H-imidazol-5-yl)methyl}benzonitrile

  • Molecular FormulaC25H19Cl2N3O
  • Average mass448.344 Da
  • Monoisotopic mass447.090515 Da
  • ChemSpider ID8290187

More details:

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

4-{[(4',5-Dichlor-2-biphenylyl)methoxy](1-methyl-1H-imidazol-5-yl)methyl}benzonitril [German] [ACD/IUPAC Name]
4-{[(4',5-Dichloro-2-biphenylyl)methoxy](1-methyl-1H-imidazol-5-yl)methyl}benzonitrile [ACD/IUPAC Name]
4-{[(4',5-Dichloro-2-biphénylyl)méthoxy](1-méthyl-1H-imidazol-5-yl)méthyl}benzonitrile [French] [ACD/IUPAC Name]
4-{[(4',5-dichlorobiphenyl-2-yl)methoxy](1-methyl-1H-imidazol-5-yl)methyl}benzonitrile
Benzonitrile, 4-[[(4',5-dichloro[1,1'-biphenyl]-2-yl)methoxy](1-methyl-1H-imidazol-5-yl)methyl]- [ACD/Index Name]
4-[(5,4'-dichloro-biphenyl-2-ylmethoxy)-(3-methyl-3H-imidazol-4-yl)-methyl]-benzonitrile
A313326 Analogue 9

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

Density: 1.3±0.1 g/cm3
Boiling Point: 647.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 345.1±31.5 °C
Index of Refraction: 1.629
Molar Refractivity: 126.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 4734.05
ACD/KOC (pH 5.5): 8859.94
ACD/LogD (pH 7.4): 6.15
ACD/BCF (pH 7.4): 27455.49
ACD/KOC (pH 7.4): 51383.88
Polar Surface Area: 51 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 357.2±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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.27E-014  (Modified Grain method)
    Subcooled liquid VP: 3.19E-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):  0.003258
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00071562 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.316E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -9.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1289
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7041  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7953  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4945
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5201
 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):  4.25E-009 Pa (3.19E-011 mm Hg)
  Log Koa (Koawin est  ): 16.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  705 
       Octanol/air (Koa) model:  4.67E+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 = 106.8954 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.201 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.699E+005
      Log Koc:  5.672 

 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 = 4.174 (BCF = 1.493e+004)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.508E+008  hours   (1.878E+007 days)
    Half-Life from Model Lake : 4.918E+009  hours   (2.049E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  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       0.00947         2.4          1000       
   Water     1.13            4.32e+003    1000       
   Soil      45.8            8.64e+003    1000       
   Sediment  53.1            3.89e+004    0          
     Persistence Time: 1.02e+004 hr

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