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Search term: MF = 'C_{26}H_{26}N_{4}O_{4}S'
ChemSpider 2D Image | MFCD01842073 | C26H26N4O4S

MFCD01842073

  • Molecular FormulaC26H26N4O4S
  • Average mass490.574 Da
  • Monoisotopic mass490.167480 Da
  • ChemSpider ID7939837

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(1-Benzyl-1H-benzimidazol-2-yl)sulfanyl]-N'-[(E)-(2,3,4-trimethoxyphenyl)methylen]acetohydrazid [German] [ACD/IUPAC Name]
2-[(1-Benzyl-1H-benzimidazol-2-yl)sulfanyl]-N'-[(E)-(2,3,4-trimethoxyphenyl)methylene]acetohydrazide [ACD/IUPAC Name]
2-[(1-Benzyl-1H-benzimidazol-2-yl)sulfanyl]-N'-[(E)-(2,3,4-triméthoxyphényl)méthylène]acétohydrazide [French] [ACD/IUPAC Name]
2-[(1-benzyl-1H-benzimidazol-2-yl)sulfanyl]-N'-[(E)-(2,3,4-trimethoxyphenyl)methylidene]acetohydrazide
Acetic acid, 2-[[1-(phenylmethyl)-1H-benzimidazol-2-yl]thio]-, 2-[(1E)-(2,3,4-trimethoxyphenyl)methylene]hydrazide [ACD/Index Name]
MFCD01842073
(1-Benzyl-1H-benzoimidazol-2-ylsulfanyl)-acetic acid (2,3,4-trimethoxy-benzylidene)-hydrazide
1029015-49-3 [RN]
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
N-[(1E)-2-(2,3,4-trimethoxyphenyl)-1-azavinyl]-2-[1-benzylbenzimidazol-2-ylthio]acetamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.623
    Molar Refractivity: 137.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.03
    ACD/LogD (pH 5.5): 4.65
    ACD/BCF (pH 5.5): 1986.18
    ACD/KOC (pH 5.5): 7922.69
    ACD/LogD (pH 7.4): 4.66
    ACD/BCF (pH 7.4): 2041.44
    ACD/KOC (pH 7.4): 8143.12
    Polar Surface Area: 112 Å2
    Polarizability: 54.5±0.5 10-24cm3
    Surface Tension: 47.2±7.0 dyne/cm
    Molar Volume: 390.2±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  726.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-017  (Modified Grain method)
    Subcooled liquid VP: 3.3E-014 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):  0.2166
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029887 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.887E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -17.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0378
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9627  (months      )
   Biowin4 (Primary Survey Model) :   3.3762  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0861
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3516
 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):  4.4E-012 Pa (3.3E-014 mm Hg)
  Log Koa (Koawin est  ): 21.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E+005 
       Octanol/air (Koa) model:  7.45E+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 = 416.3267 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.498 Min
   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    :  4.72E+006
      Log Koc:  6.674 

 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 = 2.527 (BCF = 336.9)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.037E+016  hours   (4.323E+014 days)
    Half-Life from Model Lake : 1.132E+017  hours   (4.716E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       3.95e-005       0.617        1000       
   Water     8.24            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  3.92            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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