ChemSpider 2D Image | 4'-{[2-Butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl}-2-biphenylcarbonitrile | C22H22ClN3O

4'-{[2-Butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl}-2-biphenylcarbonitrile

  • Molecular FormulaC22H22ClN3O
  • Average mass379.883 Da
  • Monoisotopic mass379.145142 Da
  • ChemSpider ID11199986

More details:

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

[1,1'-Biphenyl]-2-carbonitrile, 4'-[[2-butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl]- [ACD/Index Name]
114772-55-3 [RN]
4'-{[2-Butyl-4-chlor-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl}-2-biphenylcarbonitril [German] [ACD/IUPAC Name]
4'-{[2-Butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl}-2-biphenylcarbonitrile [ACD/IUPAC Name]
4'-{[2-Butyl-4-chloro-5-(hydroxyméthyl)-1H-imidazol-1-yl]méthyl}-2-biphénylcarbonitrile [French] [ACD/IUPAC Name]
4'-{[2-Butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl}biphenyl-2-carbonitrile
[1,1'-Biphenyl]-2-carbonitrile,4'-[[2-butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl]methyl]-
[114772-55-3] [RN]
2-(4-{[2-BUTYL-4-CHLORO-5-(HYDROXYMETHYL)IMIDAZOL-1-YL]METHYL}PHENYL)BENZONITRILE
2-(4-{[2-BUTYL-4-CHLORO-5-(HYDROXYMETHYL)IMIDAZOLYL]METHYL} PHENYL)-
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 605.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.7±3.0 kJ/mol
    Flash Point: 320.1±31.5 °C
    Index of Refraction: 1.609
    Molar Refractivity: 110.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 4.29
    ACD/BCF (pH 5.5): 1064.60
    ACD/KOC (pH 5.5): 5022.79
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 1130.55
    ACD/KOC (pH 7.4): 5333.91
    Polar Surface Area: 62 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 45.2±7.0 dyne/cm
    Molar Volume: 319.1±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-015  (Modified Grain method)
    Subcooled liquid VP: 4.58E-013 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):  0.05716
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010818 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.355E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -10.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0131
   Biowin2 (Non-Linear Model)     :   0.9777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4541  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1812
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6786
 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):  6.11E-011 Pa (4.58E-013 mm Hg)
  Log Koa (Koawin est  ): 16.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.91E+004 
       Octanol/air (Koa) model:  3.8E+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 =  47.8691 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.681 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    :  2.635E+004
      Log Koc:  4.421 

 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 = 2.787 (BCF = 611.9)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.084E+009  hours   (1.285E+008 days)
    Half-Life from Model Lake : 3.365E+010  hours   (1.402E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.103           5.36         1000       
   Water     7.82            900          1000       
   Soil      53.3            1.8e+003     1000       
   Sediment  38.8            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


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