ChemSpider 2D Image | 4-Acetamido-N-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]benzamide | C19H18N4O3S

4-Acetamido-N-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]benzamide

  • Molecular FormulaC19H18N4O3S
  • Average mass382.436 Da
  • Monoisotopic mass382.109955 Da
  • ChemSpider ID919080

More details:

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

4-Acetamido-N-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]benzamid [German] [ACD/IUPAC Name]
4-Acetamido-N-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]benzamide [ACD/IUPAC Name]
4-Acétamido-N-[5-(4-méthoxybenzyl)-1,3,4-thiadiazol-2-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(acetylamino)-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
4-(acetylamino)-N-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]benzamide
4-acetamido-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
4-Acetylamino-N-[5-(4-methoxy-benzyl)-[1,3,4]thiadiazol-2-yl]-benzamide
510736-02-4 [RN]
MFCD03351816
N-[4-(N-{5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}carbamoyl)phenyl]acetamide

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

BAS 05023709 [DBID]
ZINC00789890 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.677
    Molar Refractivity: 105.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 99.91
    ACD/KOC (pH 5.5): 939.52
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 98.89
    ACD/KOC (pH 7.4): 929.96
    Polar Surface Area: 121 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 62.7±3.0 dyne/cm
    Molar Volume: 280.7±3.0 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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-015  (Modified Grain method)
    Subcooled liquid VP: 1.91E-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):  43.32
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6237 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.718E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -15.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1724
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1126  (months      )
   Biowin4 (Primary Survey Model) :   3.7154  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0337
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1660
 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):  2.55E-010 Pa (1.91E-012 mm Hg)
  Log Koa (Koawin est  ): 18.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+004 
       Octanol/air (Koa) model:  3.47E+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 =  40.0831 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.202 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    :  1429
      Log Koc:  3.155 

 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 = 1.065 (BCF = 11.62)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.387E+014  hours   (1.411E+013 days)
    Half-Life from Model Lake : 3.695E+015  hours   (1.54E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       2.06e-005       6.4          1000       
   Water     17.6            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.18e+003 hr

    Click to predict properties on the Chemicalize site


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