ChemSpider 2D Image | 2-[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide | C15H13N3O4S

2-[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

  • Molecular FormulaC15H13N3O4S
  • Average mass331.346 Da
  • Monoisotopic mass331.062683 Da
  • ChemSpider ID588013

More details:






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

2-[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamid [German] [ACD/IUPAC Name]
2-[(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide [ACD/IUPAC Name]
2-[(4-Méthyl-2-oxo-2H-chromén-7-yl)oxy]-N-(5-méthyl-1,3,4-thiadiazol-2-yl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)oxy]-N-(5-methyl-1,3,4-thiadiazol-2-yl)- [ACD/Index Name]
2-(2-keto-4-methyl-chromen-7-yl)oxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
2-(4-Methyl-2-oxo-2H-chromen-7-yloxy)-N-(5-methyl-[1,3,4]thiadiazol-2-yl)-acetamide
2-(4-methyl-2-oxochromen-7-yl)oxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
307544-43-0 [RN]
N-(5-methyl(1,3,4-thiadiazol-2-yl))-2-(4-methyl-2-oxochromen-7-yloxy)acetamide
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

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

BAS 02781201 [DBID]
EU-0011805 [DBID]
MLS000528961 [DBID]
SMR000121436 [DBID]
ZINC00037986 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.659
    Molar Refractivity: 84.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 18.53
    ACD/KOC (pH 5.5): 281.20
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 17.75
    ACD/KOC (pH 7.4): 269.34
    Polar Surface Area: 119 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 70.2±3.0 dyne/cm
    Molar Volume: 228.8±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) =  0.24
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  574.52  (Adapted Stein & Brown method)
        Melting Pt (deg C):  247.41  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.3E-012  (Modified Grain method)
        Subcooled liquid VP: 3.39E-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):  246.3
           log Kow used: 0.24 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  17969 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.77E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.301E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.24  (KowWin est)
      Log Kaw used:  -12.558  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.798
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6814
       Biowin2 (Non-Linear Model)     :   0.9022
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4694  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7258  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3143
       Biowin6 (MITI Non-Linear Model):   0.0500
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5366
     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):  4.52E-008 Pa (3.39E-010 mm Hg)
      Log Koa (Koawin est  ): 12.798
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  66.4 
           Octanol/air (Koa) model:  1.54 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.992 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 244.9615 E-12 cm3/molecule-sec
          Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.524 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     9.315001 E-17 cm3/molecule-sec
          Half-Life =     0.123 Days (at 7E11 mol/cm3)
          Half-Life =      2.953 Hrs
       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    :  13.59
          Log Koc:  1.133 
    
     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: 0.24 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.77E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.574E+011  hours   (6.559E+009 days)
        Half-Life from Model Lake : 1.717E+012  hours   (7.156E+010 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       0.000406        0.773        1000       
       Water     45.3            900          1000       
       Soil      54.6            1.8e+003     1000       
       Sediment  0.0885          8.1e+003     0          
         Persistence Time: 984 hr
    
    
    
    
                        

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