ChemSpider 2D Image | MFCD01914276 | C20H22N4O4S

MFCD01914276

  • Molecular FormulaC20H22N4O4S
  • Average mass414.478 Da
  • Monoisotopic mass414.136169 Da
  • ChemSpider ID7836979

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(1-Methyl-1H-benzimidazol-2-yl)sulfanyl]-N'-[(E)-(3,4,5-trimethoxyphenyl)methylen]acetohydrazid [German] [ACD/IUPAC Name]
2-[(1-Methyl-1H-benzimidazol-2-yl)sulfanyl]-N'-[(E)-(3,4,5-trimethoxyphenyl)methylene]acetohydrazide [ACD/IUPAC Name]
2-[(1-Méthyl-1H-benzimidazol-2-yl)sulfanyl]-N'-[(E)-(3,4,5-triméthoxyphényl)méthylène]acétohydrazide [French] [ACD/IUPAC Name]
Acetic acid, 2-[(1-methyl-1H-benzimidazol-2-yl)thio]-, 2-[(1E)-(3,4,5-trimethoxyphenyl)methylene]hydrazide [ACD/Index Name]
MFCD01914276
(1-Methyl-1H-benzoimidazol-2-ylsulfanyl)-acetic acid (3,4,5-trimethoxy-benzylidene)-hydrazide
2-((1-ME-1H-BENZIMIDAZOL-2-YL)THIO)-N'-(3,4,5-TRI-MEO-BENZYLIDENE)ACETOHYDRAZIDE
2-(1-methylbenzimidazol-2-yl)sulfanyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
2-[(1-methyl-1H-benzimidazol-2-yl)sulfanyl]-N'-[(E)-(3,4,5-trimethoxyphenyl)methylidene]acetohydrazide
306988-09-0 [RN]
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    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: 1.615
    Molar Refractivity: 112.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.62
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 132.27
    ACD/KOC (pH 5.5): 1127.28
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 141.14
    ACD/KOC (pH 7.4): 1202.87
    Polar Surface Area: 112 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 321.6±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.09E-015  (Modified Grain method)
    Subcooled liquid VP: 5.8E-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):  18.84
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8754 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.631E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -16.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9460
   Biowin2 (Non-Linear Model)     :   0.9795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1089  (months      )
   Biowin4 (Primary Survey Model) :   3.4811  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1554
   Biowin6 (MITI Non-Linear Model):   0.0183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5383
 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):  7.73E-010 Pa (5.8E-012 mm Hg)
  Log Koa (Koawin est  ): 18.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.88E+003 
       Octanol/air (Koa) model:  1.17E+006 
   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 = 415.5287 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.533 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    :  1.097E+005
      Log Koc:  5.040 

 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 = 1.212 (BCF = 16.31)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.69E+014  hours   (3.204E+013 days)
    Half-Life from Model Lake : 8.389E+015  hours   (3.496E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       2.74e-006       0.618        1000       
   Water     14.9            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

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