ChemSpider 2D Image | MFCD02167755 | C24H23N5OS

MFCD02167755

  • Molecular FormulaC24H23N5OS
  • Average mass429.537 Da
  • Monoisotopic mass429.162323 Da
  • ChemSpider ID4561223

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{[1-(4-Methylbenzyl)-1H-benzimidazol-2-yl]sulfanyl}-N'-[(1E)-1-(3-pyridinyl)ethyliden]acetohydrazid [German] [ACD/IUPAC Name]
2-{[1-(4-Methylbenzyl)-1H-benzimidazol-2-yl]sulfanyl}-N'-[(1E)-1-(3-pyridinyl)ethylidene]acetohydrazide [ACD/IUPAC Name]
2-{[1-(4-Méthylbenzyl)-1H-benzimidazol-2-yl]sulfanyl}-N'-[(1E)-1-(3-pyridinyl)éthylidène]acétohydrazide [French] [ACD/IUPAC Name]
2-{[1-(4-Methylbenzyl)-1H-benzimidazol-2-yl]sulfanyl}-N'-[(1E)-1-(pyridin-3-yl)ethylidene]acetohydrazide
2-{[1-(4-METHYLBENZYL)-1H-BENZIMIDAZOL-2-YL]SULFANYL}-N'-[(E)-1-(3-PYRIDINYL)ETHYLIDENE]ACETOHYDRAZIDE
Acetic acid, 2-[[1-[(4-methylphenyl)methyl]-1H-benzimidazol-2-yl]thio]-, 2-[(1E)-1-(3-pyridinyl)ethylidene]hydrazide [ACD/Index Name]
MFCD02167755
2-([1-(4-METHYLBENZYL)-1H-BENZIMIDAZOL-2-YL]SULFANYL)-N'-[(E)-1-(3-PYRIDINYL)ETHYLIDENE]ACETOHYDRAZIDE
2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-1-pyridin-3-ylethylideneamino]acetamide
342778-99-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/14139038 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.662
    Molar Refractivity: 127.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.04
    ACD/LogD (pH 5.5): 4.23
    ACD/BCF (pH 5.5): 952.26
    ACD/KOC (pH 5.5): 4669.33
    ACD/LogD (pH 7.4): 4.24
    ACD/BCF (pH 7.4): 987.44
    ACD/KOC (pH 7.4): 4841.84
    Polar Surface Area: 97 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 49.9±7.0 dyne/cm
    Molar Volume: 344.3±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.08E-016  (Modified Grain method)
    Subcooled liquid VP: 5.46E-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):  0.07299
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9571 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.934E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -16.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4432
   Biowin2 (Non-Linear Model)     :   0.0155
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9609  (months      )
   Biowin4 (Primary Survey Model) :   3.1407  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4650
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1007
 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):  7.28E-011 Pa (5.46E-013 mm Hg)
  Log Koa (Koawin est  ): 21.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.12E+004 
       Octanol/air (Koa) model:  8.2E+008 
   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 = 219.2179 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 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    :  7.493E+006
      Log Koc:  6.875 

 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 = 3.302 (BCF = 2005)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.046E+015  hours   (4.359E+013 days)
    Half-Life from Model Lake : 1.141E+016  hours   (4.755E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       1.52e-005       1.17         1000       
   Water     5.33            1.44e+003    1000       
   Soil      69.7            2.88e+003    1000       
   Sediment  25              1.3e+004     0          
     Persistence Time: 3.77e+003 hr

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