ChemSpider 2D Image | N-(5-Ethyl-1,3,4-thiadiazol-2-yl)-4-[oxo(phenyl)acetyl]benzamide | C19H15N3O3S

N-(5-Ethyl-1,3,4-thiadiazol-2-yl)-4-[oxo(phenyl)acetyl]benzamide

  • Molecular FormulaC19H15N3O3S
  • Average mass365.406 Da
  • Monoisotopic mass365.083405 Da
  • ChemSpider ID1273348

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

Benzamide, 4-(1,2-dioxo-2-phenylethyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)- [ACD/Index Name]
benzamide, 4-(1,2-dioxo-2-phenylethyl)-N-[(2E)-5-ethyl-1,3,4-thiadiazol-2(3H)-ylidene]-
N-(5-Éthyl-1,3,4-thiadiazol-2-yl)-4-(2-oxo-2-phénylacétyl)benzamide [French] [ACD/IUPAC Name]
N-(5-Ethyl-1,3,4-thiadiazol-2-yl)-4-[oxo(phenyl)acetyl]benzamid [German] [ACD/IUPAC Name]
N-(5-Ethyl-1,3,4-thiadiazol-2-yl)-4-[oxo(phenyl)acetyl]benzamide [ACD/IUPAC Name]
307544-93-0 [RN]
AC1LTJTX
AGN-PC-0K6RK1
AKOS001638430
MolPort-000-661-897
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15285130 [DBID]
ZINC01770270 [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: 1.669
    Molar Refractivity: 99.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 101.92
    ACD/KOC (pH 5.5): 952.53
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 88.31
    ACD/KOC (pH 7.4): 825.26
    Polar Surface Area: 117 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 65.0±3.0 dyne/cm
    Molar Volume: 268.0±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-013  (Modified Grain method)
    Subcooled liquid VP: 8.66E-011 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):  5.63
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4111 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.43E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.109E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -16.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9665
   Biowin2 (Non-Linear Model)     :   0.9472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2846  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4623  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2296
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5738
 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):  1.15E-008 Pa (8.66E-011 mm Hg)
  Log Koa (Koawin est  ): 19.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  260 
       Octanol/air (Koa) model:  2.28E+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 =   4.3279 E-12 cm3/molecule-sec
      Half-Life =     2.471 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.657 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    :  1480
      Log Koc:  3.170 

 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 = 1.958 (BCF = 90.81)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  7.43E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.506E+015  hours   (6.276E+013 days)
    Half-Life from Model Lake : 1.643E+016  hours   (6.847E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       9.97e-008       59.3         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.752           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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