ChemSpider 2D Image | 2-({[5-(1H-Benzimidazol-2-yl)-2-pyridinyl]sulfanyl}methyl)benzonitrile | C20H14N4S

2-({[5-(1H-Benzimidazol-2-yl)-2-pyridinyl]sulfanyl}methyl)benzonitrile

  • Molecular FormulaC20H14N4S
  • Average mass342.417 Da
  • Monoisotopic mass342.093903 Da
  • ChemSpider ID1186170

More details:

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

2-({[5-(1H-Benzimidazol-2-yl)-2-pyridinyl]sulfanyl}methyl)benzonitril [German] [ACD/IUPAC Name]
2-({[5-(1H-Benzimidazol-2-yl)-2-pyridinyl]sulfanyl}methyl)benzonitrile [ACD/IUPAC Name]
2-({[5-(1H-Benzimidazol-2-yl)-2-pyridinyl]sulfanyl}méthyl)benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 2-[[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]thio]methyl]- [ACD/Index Name]
2-[[[5-(1H-benzimidazol-2-yl)-2-pyridyl]thio]methyl]benzonitrile

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

ASN 07185731 [DBID]
MLS000557794 [DBID]
SMR000173623 [DBID]
ZINC01329787 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 610.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 323.0±34.3 °C
Index of Refraction: 1.743
Molar Refractivity: 100.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 581.18
ACD/KOC (pH 5.5): 3231.95
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 633.72
ACD/KOC (pH 7.4): 3524.14
Polar Surface Area: 91 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 81.8±5.0 dyne/cm
Molar Volume: 248.4±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.72E-014  (Modified Grain method)
    Subcooled liquid VP: 3.35E-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):  1.132
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.004 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.073E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -11.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7370
   Biowin2 (Non-Linear Model)     :   0.7599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1459  (months      )
   Biowin4 (Primary Survey Model) :   3.2698  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2337
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4201
 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):  4.47E-009 Pa (3.35E-011 mm Hg)
  Log Koa (Koawin est  ): 15.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  672 
       Octanol/air (Koa) model:  2.43E+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 =  72.3855 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.773 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    :  3.109E+005
      Log Koc:  5.493 

 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 = 2.473 (BCF = 297.1)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.323E+010  hours   (1.385E+009 days)
    Half-Life from Model Lake : 3.625E+011  hours   (1.511E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.00671         3.55         1000       
   Water     8.67            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  3.48            1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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