ChemSpider 2D Image | N-Isopropyl-2,4,5-trimethoxy-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide | C23H27N3O6

N-Isopropyl-2,4,5-trimethoxy-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

  • Molecular FormulaC23H27N3O6
  • Average mass441.477 Da
  • Monoisotopic mass441.189972 Da
  • ChemSpider ID2252269

More details:






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

Benzamide, 2,4,5-trimethoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(1-methylethyl)- [ACD/Index Name]
N-Isopropyl-2,4,5-trimethoxy-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}benzamid [German] [ACD/IUPAC Name]
N-Isopropyl-2,4,5-trimethoxy-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide [ACD/IUPAC Name]
N-Isopropyl-2,4,5-triméthoxy-N-{[3-(4-méthoxyphényl)-1,2,4-oxadiazol-5-yl]méthyl}benzamide [French] [ACD/IUPAC Name]
2,4,5-trimethoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
2,4,5-trimethoxy-N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-(propan-2-yl)benzamide
833443-07-5 [RN]
C599-0560
N-Isopropyl-2,4,5-trimethoxy-N-[3-(4-methoxy-phenyl)-[1,2,4]oxadiazol-5-ylmethyl]-benzamide

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

NCGC00110706-01 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 640.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.6±3.0 kJ/mol
    Flash Point: 341.3±34.3 °C
    Index of Refraction: 1.553
    Molar Refractivity: 118.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.89
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 248.12
    ACD/KOC (pH 5.5): 1801.81
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 248.12
    ACD/KOC (pH 7.4): 1801.81
    Polar Surface Area: 96 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 369.4±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) =  2.64
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  560.97  (Adapted Stein & Brown method)
        Melting Pt (deg C):  241.08  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.49E-012  (Modified Grain method)
        Subcooled liquid VP: 7.6E-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):  9.291
           log Kow used: 2.64 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.88613 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.22E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.182E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.64  (KowWin est)
      Log Kaw used:  -15.595  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.235
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2752
       Biowin2 (Non-Linear Model)     :   0.9998
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9369  (months      )
       Biowin4 (Primary Survey Model) :   3.7247  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2517
       Biowin6 (MITI Non-Linear Model):   0.0314
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2429
     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):  1.01E-007 Pa (7.6E-010 mm Hg)
      Log Koa (Koawin est  ): 18.235
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  29.6 
           Octanol/air (Koa) model:  4.22E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 230.4364 E-12 cm3/molecule-sec
          Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.557 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.309E+005
          Log Koc:  5.117 
    
     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 = 1.337 (BCF = 21.71)
           log Kow used: 2.64 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.22E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.978E+014  hours   (8.241E+012 days)
        Half-Life from Model Lake : 2.158E+015  hours   (8.99E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.56  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.46  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       6.45e-008       1.11         1000       
       Water     13.2            1.44e+003    1000       
       Soil      86.7            2.88e+003    1000       
       Sediment  0.149           1.3e+004     0          
         Persistence Time: 2.48e+003 hr
    
    
    
    
                        

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