ChemSpider 2D Image | 4-Acetamido-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide | C14H16N4O3S

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

  • Molecular FormulaC14H16N4O3S
  • Average mass320.367 Da
  • Monoisotopic mass320.094299 Da
  • ChemSpider ID1423163

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

4-Acetamido-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]benzamid [German] [ACD/IUPAC Name]
4-Acetamido-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide [ACD/IUPAC Name]
4-Acétamido-N-[5-(éthoxyméthyl)-1,3,4-thiadiazol-2-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-(acetylamino)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
4-(acetylamino)-N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide
4-Acetylamino-N-(5-ethoxymethyl-[1,3,4]thiadiazol-2-yl)-benzamide
723249-31-8 [RN]
AC1LXGGF
AGN-PC-0K9FQ6
CHEMBL1526373
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/42648177 [DBID]
BAS 09534102 [DBID]
ZINC02191238 [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: 1.656
    Molar Refractivity: 85.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.21
    ACD/LogD (pH 5.5): 1.27
    ACD/BCF (pH 5.5): 5.46
    ACD/KOC (pH 5.5): 117.31
    ACD/LogD (pH 7.4): 1.27
    ACD/BCF (pH 7.4): 5.39
    ACD/KOC (pH 7.4): 115.82
    Polar Surface Area: 121 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 63.7±3.0 dyne/cm
    Molar Volume: 233.0±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) =  0.23
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  587.74  (Adapted Stein & Brown method)
        Melting Pt (deg C):  253.58  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.98E-013  (Modified Grain method)
        Subcooled liquid VP: 1.54E-010 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):  290.8
           log Kow used: 0.23 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2018.2 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.10E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.219E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.23  (KowWin est)
      Log Kaw used:  -15.347  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.577
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6680
       Biowin2 (Non-Linear Model)     :   0.6017
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3741  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7866  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0412
       Biowin6 (MITI Non-Linear Model):   0.0143
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.0791
     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):  2.05E-008 Pa (1.54E-010 mm Hg)
      Log Koa (Koawin est  ): 15.577
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  146 
           Octanol/air (Koa) model:  927 
       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 =  23.9916 E-12 cm3/molecule-sec
          Half-Life =     0.446 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     5.350 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    :  17.03
          Log Koc:  1.231 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.23 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.1E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.527E+013  hours   (3.969E+012 days)
        Half-Life from Model Lake : 1.039E+015  hours   (4.33E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       1.51e-006       10.7         1000       
       Water     45.3            900          1000       
       Soil      54.6            1.8e+003     1000       
       Sediment  0.0884          8.1e+003     0          
         Persistence Time: 988 hr
    
    
    
    
                        

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