ChemSpider 2D Image | N-{2-[(4-tert-Butylbenzoyl)amino]ethyl}-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide | C24H28N4O5

N-{2-[(4-tert-Butylbenzoyl)amino]ethyl}-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide

  • Molecular FormulaC24H28N4O5
  • Average mass452.503 Da
  • Monoisotopic mass452.205963 Da
  • ChemSpider ID12518323

More details:

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

1,2,4-Oxadiazole-5-carboxamide, 3-(3,4-dimethoxyphenyl)-N-[2-[[4-(1,1-dimethylethyl)benzoyl]amino]ethyl]- [ACD/Index Name]
3-(3,4-Dimethoxyphenyl)-N-(2-{[4-(2-methyl-2-propanyl)benzoyl]amino}ethyl)-1,2,4-oxadiazol-5-carboxamid [German] [ACD/IUPAC Name]
3-(3,4-Dimethoxyphenyl)-N-(2-{[4-(2-methyl-2-propanyl)benzoyl]amino}ethyl)-1,2,4-oxadiazole-5-carboxamide [ACD/IUPAC Name]
3-(3,4-Diméthoxyphényl)-N-(2-{[4-(2-méthyl-2-propanyl)benzoyl]amino}éthyl)-1,2,4-oxadiazole-5-carboxamide [French] [ACD/IUPAC Name]
N-{2-[(4-tert-Butylbenzoyl)amino]ethyl}-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
[3-(3,4-dimethoxyphenyl)(1,2,4-oxadiazol-5-yl)]-N-(2-{[4-(tert-butyl)phenyl]carbonylamino}ethyl)carboxamide
3-(3,4-Dimethoxy-phenyl)-[1,2,4]oxadiazole-5-carboxylic acid [2-(4-tert-butyl-benzoylamino)-ethyl]-amide
MFCD08094032
N-(2-{[(4-tert-butylphenyl)carbonyl]amino}ethyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.558
Molar Refractivity: 122.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 163.46
ACD/KOC (pH 5.5): 1328.97
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 64.94
ACD/KOC (pH 7.4): 528.01
Polar Surface Area: 116 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 380.2±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.12E-016  (Modified Grain method)
    Subcooled liquid VP: 5.5E-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):  1.446
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.333 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.108E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -16.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0323
   Biowin2 (Non-Linear Model)     :   0.9913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7624  (months      )
   Biowin4 (Primary Survey Model) :   3.6065  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2357
   Biowin6 (MITI Non-Linear Model):   0.0194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2918
 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):  7.33E-011 Pa (5.5E-013 mm Hg)
  Log Koa (Koawin est  ): 19.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.09E+004 
       Octanol/air (Koa) model:  9.53E+006 
   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 =  62.8120 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.043 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    :  1.213E+004
      Log Koc:  4.084 

 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 = 2.002 (BCF = 100.5)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.105E+014  hours   (2.544E+013 days)
    Half-Life from Model Lake :  6.66E+015  hours   (2.775E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       3.53e-005       4.09         1000       
   Water     9.18            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.811           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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