ChemSpider 2D Image | 3-(2-Methyl-1H-benzimidazol-1-yl)-N'-[(2-oxo-1(2H)-naphthalenylidene)methyl]propanehydrazide | C22H20N4O2

3-(2-Methyl-1H-benzimidazol-1-yl)-N'-[(2-oxo-1(2H)-naphthalenylidene)methyl]propanehydrazide

  • Molecular FormulaC22H20N4O2
  • Average mass372.420 Da
  • Monoisotopic mass372.158630 Da
  • ChemSpider ID5180707

More details:

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

1H-Benzimidazole-1-propanoic acid, 2-methyl-, 2-[(2-oxo-1(2H)-naphthalenylidene)methyl]hydrazide [ACD/Index Name]
3-(2-Méthyl-1H-benzimidazol-1-yl)-N'-[(2-oxo-1(2H)-naphtalénylidène)méthyl]propanehydrazide [French] [ACD/IUPAC Name]
3-(2-Methyl-1H-benzimidazol-1-yl)-N'-[(2-oxo-1(2H)-naphthalenylidene)methyl]propanehydrazide [ACD/IUPAC Name]
3-(2-Methyl-1H-benzimidazol-1-yl)-N'-[(2-oxo-1(2H)-naphthalinyliden)methyl]propanhydrazid [German] [ACD/IUPAC Name]

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

ZINC01104324 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 623.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 331.1±31.5 °C
Index of Refraction: 1.667
Molar Refractivity: 108.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 38.98
ACD/KOC (pH 5.5): 391.13
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.49
ACD/KOC (pH 7.4): 787.62
Polar Surface Area: 76 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 291.1±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.5E-015  (Modified Grain method)
    Subcooled liquid VP: 5.49E-012 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):  39.63
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  591.55 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ketones
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.051E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -17.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6317
   Biowin2 (Non-Linear Model)     :   0.1038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2788  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2197  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4265
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8596
 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):  7.32E-010 Pa (5.49E-012 mm Hg)
  Log Koa (Koawin est  ): 20.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.1E+003 
       Octanol/air (Koa) model:  2.72E+007 
   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 = 198.3742 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.647 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec
      Half-Life =     0.273 Days (at 7E11 mol/cm3)
      Half-Life =      6.549 Hrs
   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    :  5.286E+004
      Log Koc:  4.723 

 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 = 1.155 (BCF = 14.3)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.989E+016  hours   (8.289E+014 days)
    Half-Life from Model Lake :  2.17E+017  hours   (9.042E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       1.55e-007       1.08         1000       
   Water     17              900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.119           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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