ChemSpider 2D Image | N-[4-(3-Ethyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-nitrophenoxy)acetamide | C19H16N6O4S

N-[4-(3-Ethyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-nitrophenoxy)acetamide

  • Molecular FormulaC19H16N6O4S
  • Average mass424.433 Da
  • Monoisotopic mass424.095367 Da
  • ChemSpider ID4344054

More details:

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

Acetamide, N-[4-(3-ethyl-1,2,4-triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-nitrophenoxy)- [ACD/Index Name]
N-[4-(3-Ethyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-nitrophenoxy)acetamid [German] [ACD/IUPAC Name]
N-[4-(3-Ethyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-nitrophenoxy)acetamide [ACD/IUPAC Name]
N-[4-(3-Éthyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phényl]-2-(4-nitrophénoxy)acétamide [French] [ACD/IUPAC Name]
892694-45-0 [RN]
N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-nitrophenoxy)acetamide
N-[4-(3-Ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-phenyl]-2-(4-nitro-phenoxy)-acetamide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.741
    Molar Refractivity: 111.6±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 4.08
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 125.16
    ACD/KOC (pH 5.5): 1104.04
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 125.16
    ACD/KOC (pH 7.4): 1104.03
    Polar Surface Area: 155 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 68.0±7.0 dyne/cm
    Molar Volume: 276.6±7.0 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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-016  (Modified Grain method)
    Subcooled liquid VP: 4.99E-013 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):  1.106
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2859 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.298E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -17.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6372
   Biowin2 (Non-Linear Model)     :   0.4974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9045  (months      )
   Biowin4 (Primary Survey Model) :   3.3410  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3564
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7067
 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):  6.65E-011 Pa (4.99E-013 mm Hg)
  Log Koa (Koawin est  ): 21.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.51E+004 
       Octanol/air (Koa) model:  4.75E+008 
   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 =  30.5006 E-12 cm3/molecule-sec
      Half-Life =     0.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.208 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    :  3.317E+004
      Log Koc:  4.521 

 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 = 1.915 (BCF = 82.22)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.805E+016  hours   (1.585E+015 days)
    Half-Life from Model Lake : 4.151E+017  hours   (1.73E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       6.12e-007       8.42         1000       
   Water     9.4             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.629           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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