ChemSpider 2D Image | 2-[(2E)-2-{[5-(3-Chlorophenyl)-2-furyl]methylene}hydrazino]-1H-benzimidazole | C18H13ClN4O

2-[(2E)-2-{[5-(3-Chlorophenyl)-2-furyl]methylene}hydrazino]-1H-benzimidazole

  • Molecular FormulaC18H13ClN4O
  • Average mass336.775 Da
  • Monoisotopic mass336.077789 Da
  • ChemSpider ID7907859

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(2E)-2-{[5-(3-Chlorophenyl)-2-furyl]methylene}hydrazino]-1H-benzimidazole [ACD/IUPAC Name]
2-[(2E)-2-{[5-(3-Chlorophényl)-2-furyl]méthylène}hydrazino]-1H-benzimidazole [French] [ACD/IUPAC Name]
2-[(2E)-2-{[5-(3-Chlorphenyl)-2-furyl]methylen}hydrazino]-1H-benzimidazol [German] [ACD/IUPAC Name]
2-Furancarboxaldehyde, 5-(3-chlorophenyl)-, 2-(1H-benzimidazol-2-yl)hydrazone [ACD/Index Name]
2-[(2E)-2-{[5-(3-chlorophenyl)furan-2-yl]methylidene}hydrazinyl]-1H-benzimidazole
2-[(E)-2-{[5-(3-chlorophenyl)furan-2-yl]methylidene}hydrazin-1-yl]-1H-1,3-benzodiazole
5-(3-chlorophenyl)-2-furaldehyde 1H-benzimidazol-2-ylhydrazone

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

Density: 1.4±0.1 g/cm3
Boiling Point: 566.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 296.6±32.9 °C
Index of Refraction: 1.696
Molar Refractivity: 93.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 176.62
ACD/KOC (pH 5.5): 688.82
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1917.27
ACD/KOC (pH 7.4): 7477.39
Polar Surface Area: 66 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 53.6±7.0 dyne/cm
Molar Volume: 242.9±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-012  (Modified Grain method)
    Subcooled liquid VP: 6.1E-010 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):  1.851
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0729 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.392E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -10.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4048
   Biowin2 (Non-Linear Model)     :   0.0221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2483  (months      )
   Biowin4 (Primary Survey Model) :   3.1965  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2112
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4874
 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):  8.13E-008 Pa (6.1E-010 mm Hg)
  Log Koa (Koawin est  ): 14.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.9 
       Octanol/air (Koa) model:  62.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 266.7043 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.875 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.316E+005
      Log Koc:  5.920 

 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 = 2.550 (BCF = 354.4)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.758E+008  hours   (2.816E+007 days)
    Half-Life from Model Lake : 7.372E+009  hours   (3.072E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.0102          0.962        1000       
   Water     9.99            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  5.1             1.3e+004     0          
     Persistence Time: 2.32e+003 hr

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