ChemSpider 2D Image | 4'-[(5,6-Dichloro-1H-benzimidazol-2-yl)(1-methyl-4-piperidinylidene)methyl]-3-biphenylcarbonitrile | C27H22Cl2N4

4'-[(5,6-Dichloro-1H-benzimidazol-2-yl)(1-methyl-4-piperidinylidene)methyl]-3-biphenylcarbonitrile

  • Molecular FormulaC27H22Cl2N4
  • Average mass473.396 Da
  • Monoisotopic mass472.122162 Da
  • ChemSpider ID9837603

More details:






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

[1,1'-Biphenyl]-3-carbonitrile, 4'-[(5,6-dichloro-1H-benzimidazol-2-yl)(1-methyl-4-piperidinylidene)methyl]- [ACD/Index Name]
4'-[(5,6-Dichlor-1H-benzimidazol-2-yl)(1-methyl-4-piperidinyliden)methyl]-3-biphenylcarbonitril [German] [ACD/IUPAC Name]
4'-[(5,6-Dichloro-1H-benzimidazol-2-yl)(1-methyl-4-piperidinylidene)methyl]-3-biphenylcarbonitrile [ACD/IUPAC Name]
4'-[(5,6-Dichloro-1H-benzimidazol-2-yl)(1-méthyl-4-pipéridinylidène)méthyl]-3-biphénylcarbonitrile [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 714.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.5±3.0 kJ/mol
Flash Point: 386.2±35.7 °C
Index of Refraction: 1.712
Molar Refractivity: 133.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.99
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 74.85
ACD/KOC (pH 5.5): 119.05
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 2203.04
ACD/KOC (pH 7.4): 3504.08
Polar Surface Area: 56 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 71.5±5.0 dyne/cm
Molar Volume: 340.7±5.0 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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  701.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-016  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  0.02731
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0042069 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.349E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -13.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2591
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4026  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4808  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5356
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5572
 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):  1.97E-011 Pa (1.48E-013 mm Hg)
  Log Koa (Koawin est  ): 19.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+005 
       Octanol/air (Koa) model:  4.28E+006 
   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 = 210.6718 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   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    :  1.195E+007
      Log Koc:  7.077 

 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 = 4.107 (BCF = 1.28e+004)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.221E+011  hours   (2.175E+010 days)
    Half-Life from Model Lake : 5.695E+012  hours   (2.373E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.17  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       0.000129        0.0253       1000       
   Water     1.27            4.32e+003    1000       
   Soil      44.2            8.64e+003    1000       
   Sediment  54.6            3.89e+004    0          
     Persistence Time: 9.43e+003 hr




                    

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