ChemSpider 2D Image | N-[5-(4-Methoxybenzyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide | C21H18N4O3S

N-[5-(4-Methoxybenzyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

  • Molecular FormulaC21H18N4O3S
  • Average mass406.458 Da
  • Monoisotopic mass406.109955 Da
  • ChemSpider ID1106716

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

4-Isoxazolecarboxamide, N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl- [ACD/Index Name]
N-[5-(4-Methoxybenzyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazol-4-carboxamid [German] [ACD/IUPAC Name]
N-[5-(4-Methoxybenzyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide [ACD/IUPAC Name]
N-[5-(4-Méthoxybenzyl)-1,3,4-thiadiazol-2-yl]-5-méthyl-3-phényl-1,2-oxazole-4-carboxamide [French] [ACD/IUPAC Name]
N-{5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
521295-13-6 [RN]
5-Methyl-3-phenyl-isoxazole-4-carboxylic acid [5-(4-methoxy-benzyl)-[1,3,4]thiadiazol-2-yl]-amide
MFCD03352076
N-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-4-isoxazolecarboxamide
N-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenylisoxazole-4-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000113767 [DBID]
SMR000109659 [DBID]
ZINC01149388 [DBID]

    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: 1.649
    Molar Refractivity: 111.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 196.83
    ACD/KOC (pH 5.5): 1524.23
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 138.96
    ACD/KOC (pH 7.4): 1076.12
    Polar Surface Area: 118 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 305.2±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-014  (Modified Grain method)
    Subcooled liquid VP: 8.4E-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):  1.863
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.105E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -16.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1335
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0609  (months      )
   Biowin4 (Primary Survey Model) :   3.4117  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1151
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7676
 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):  1.12E-009 Pa (8.4E-012 mm Hg)
  Log Koa (Koawin est  ): 19.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E+003 
       Octanol/air (Koa) model:  1.9E+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 =  41.2857 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.109 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    :  3.583E+004
      Log Koc:  4.554 

 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 = 2.163 (BCF = 145.7)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.111E+014  hours   (2.963E+013 days)
    Half-Life from Model Lake : 7.757E+015  hours   (3.232E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       1.63e-006       6.22         1000       
   Water     8.85            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.33            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

    Click to predict properties on the Chemicalize site


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