ChemSpider 2D Image | MFCD01915888 | C23H23N5OS

MFCD01915888

  • Molecular FormulaC23H23N5OS
  • Average mass417.527 Da
  • Monoisotopic mass417.162323 Da
  • ChemSpider ID7837100

  • 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'-[(E)-(1-methyl-1H-pyrrol-2-yl)methylen]acetohydrazid [German] [ACD/IUPAC Name]
2-{[1-(4-Methylbenzyl)-1H-benzimidazol-2-yl]sulfanyl}-N'-[(E)-(1-methyl-1H-pyrrol-2-yl)methylene]acetohydrazide [ACD/IUPAC Name]
2-{[1-(4-Méthylbenzyl)-1H-benzimidazol-2-yl]sulfanyl}-N'-[(E)-(1-méthyl-1H-pyrrol-2-yl)méthylène]acétohydrazide [French] [ACD/IUPAC Name]
2-{[1-(4-methylbenzyl)-1H-benzimidazol-2-yl]sulfanyl}-N'-[(E)-(1-methyl-1H-pyrrol-2-yl)methylidene]acetohydrazide
Acetic acid, 2-[[1-[(4-methylphenyl)methyl]-1H-benzimidazol-2-yl]thio]-, 2-[(1E)-(1-methyl-1H-pyrrol-2-yl)methylene]hydrazide [ACD/Index Name]
MFCD01915888
2-([1-(4-METHYLBENZYL)-1H-BENZIMIDAZOL-2-YL]SULFANYL)-N'-[(E)-(1-METHYL-1H-PYRROL-2-YL)METHYLIDENE]ACETOHYDRAZIDE
2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]sulfanyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]acetamide
314067-59-9 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
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    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: 123.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.49
    ACD/LogD (pH 5.5): 5.02
    ACD/BCF (pH 5.5): 3797.92
    ACD/KOC (pH 5.5): 12576.02
    ACD/LogD (pH 7.4): 5.03
    ACD/BCF (pH 7.4): 3930.41
    ACD/KOC (pH 7.4): 13014.75
    Polar Surface Area: 90 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 50.4±7.0 dyne/cm
    Molar Volume: 334.3±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-015  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  0.2493
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54856 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.666E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -15.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6034
   Biowin2 (Non-Linear Model)     :   0.0876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2016  (months      )
   Biowin4 (Primary Survey Model) :   3.1768  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4138
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6133
 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):  1.48E-010 Pa (1.11E-012 mm Hg)
  Log Koa (Koawin est  ): 19.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+004 
       Octanol/air (Koa) model:  1.15E+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 = 414.1099 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.597 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4.063E+006
      Log Koc:  6.609 

 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 = 2.889 (BCF = 774.3)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.006E+013  hours   (2.086E+012 days)
    Half-Life from Model Lake : 5.461E+014  hours   (2.275E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.000173        0.62         1000       
   Water     7.33            1.44e+003    1000       
   Soil      82.2            2.88e+003    1000       
   Sediment  10.5            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

    Click to predict properties on the Chemicalize site


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