ChemSpider 2D Image | MFCD01914260 | C21H18N4OS

MFCD01914260

  • Molecular FormulaC21H18N4OS
  • Average mass374.459 Da
  • Monoisotopic mass374.120117 Da
  • ChemSpider ID7835971

  • 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)-1-naphthylmethylen]acetohydrazid [German] [ACD/IUPAC Name]
2-[(1-Methyl-1H-benzimidazol-2-yl)sulfanyl]-N'-[(E)-1-naphthylmethylene]acetohydrazide [ACD/IUPAC Name]
2-[(1-Méthyl-1H-benzimidazol-2-yl)sulfanyl]-N'-[(E)-1-naphtylméthylène]acétohydrazide [French] [ACD/IUPAC Name]
Acetic acid, 2-[(1-methyl-1H-benzimidazol-2-yl)thio]-, 2-[(1E)-1-naphthalenylmethylene]hydrazide [ACD/Index Name]
MFCD01914260
(1-Methyl-1H-benzoimidazol-2-ylsulfanyl)-acetic acid naphthalen-1-ylmethylene-hydrazide
2-((1-METHYL-1H-BENZIMIDAZOL-2-YL)THIO)-N'-(1-NAPHTHYLMETHYLENE)ACETOHYDRAZIDE
2-(1-methylbenzimidazol-2-yl)sulfanyl-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
2-[(1-methyl-1H-benzimidazol-2-yl)sulfanyl]-N'-[(E)-naphthalen-1-ylmethylidene]acetohydrazide
303204-97-9 [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: 1.682
    Molar Refractivity: 110.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.86
    ACD/LogD (pH 5.5): 4.60
    ACD/BCF (pH 5.5): 1817.94
    ACD/KOC (pH 5.5): 7355.01
    ACD/LogD (pH 7.4): 4.63
    ACD/BCF (pH 7.4): 1941.36
    ACD/KOC (pH 7.4): 7854.34
    Polar Surface Area: 85 Å2
    Polarizability: 43.9±0.5 10-24cm3
    Surface Tension: 52.6±7.0 dyne/cm
    Molar Volume: 292.3±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.13E-015  (Modified Grain method)
    Subcooled liquid VP: 5.82E-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):  0.0978
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0562 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.30E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.600E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -13.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5693
   Biowin2 (Non-Linear Model)     :   0.0904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3717  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3075  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2714
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2341
 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):  7.76E-010 Pa (5.82E-012 mm Hg)
  Log Koa (Koawin est  ): 17.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E+003 
       Octanol/air (Koa) model:  1.16E+005 
   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 = 213.0399 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 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    :  7.528E+005
      Log Koc:  5.877 

 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 = 2.494 (BCF = 312.2)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.552E+012  hours   (6.467E+010 days)
    Half-Life from Model Lake : 1.693E+013  hours   (7.055E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.00153         1.21         1000       
   Water     10.9            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  3.65            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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