ChemSpider 2D Image | N-(5-Methyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide | C12H13N3OS

N-(5-Methyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide

  • Molecular FormulaC12H13N3OS
  • Average mass247.316 Da
  • Monoisotopic mass247.077927 Da
  • ChemSpider ID691519

More details:






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

Benzenepropanamide, N-(5-methyl-1,3,4-thiadiazol-2-yl)- [ACD/Index Name]
N-(5-Methyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamid [German] [ACD/IUPAC Name]
N-(5-Methyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide [ACD/IUPAC Name]
N-(5-Méthyl-1,3,4-thiadiazol-2-yl)-3-phénylpropanamide [French] [ACD/IUPAC Name]
349537-37-7 [RN]
AC1LG8OS
AKOS000652793
LHTYRGYIAAYGIU-UHFFFAOYSA-N
MCULE-2883445886
MFCD00580052
More...

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

AG-205/10475044 [DBID]
BAS 05668229 [DBID]
ZINC00291336 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.639
    Molar Refractivity: 69.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 32.33
    ACD/KOC (pH 5.5): 418.93
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 32.30
    ACD/KOC (pH 7.4): 418.59
    Polar Surface Area: 83 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 59.1±3.0 dyne/cm
    Molar Volume: 191.9±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) =  2.00
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  456.24  (Adapted Stein & Brown method)
        Melting Pt (deg C):  192.16  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.06E-009  (Modified Grain method)
        Subcooled liquid VP: 3.44E-007 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):  483.6
           log Kow used: 2.00 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  574.05 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.11E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.078E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.00  (KowWin est)
      Log Kaw used:  -11.064  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.064
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0774
       Biowin2 (Non-Linear Model)     :   0.9942
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4707  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5642  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1793
       Biowin6 (MITI Non-Linear Model):   0.0748
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4583
     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):  4.59E-005 Pa (3.44E-007 mm Hg)
      Log Koa (Koawin est  ): 13.064
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0654 
           Octanol/air (Koa) model:  2.84 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.703 
           Mackay model           :  0.84 
           Octanol/air (Koa) model:  0.996 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  10.1853 E-12 cm3/molecule-sec
          Half-Life =     1.050 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    12.602 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.771 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  281.9
          Log Koc:  2.450 
    
     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 = 0.837 (BCF = 6.866)
           log Kow used: 2.00 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.364E+009  hours   (1.818E+008 days)
        Half-Life from Model Lake :  4.76E+010  hours   (1.984E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.25  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.15  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       8.71e-006       25.2         1000       
       Water     23              900          1000       
       Soil      76.9            1.8e+003     1000       
       Sediment  0.0889          8.1e+003     0          
         Persistence Time: 1.42e+003 hr
    
    
    
    
                        

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