ChemSpider 2D Image | N-{[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-isopropyl-3,4,5-trimethoxybenzamide | C22H24ClN3O5

N-{[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-isopropyl-3,4,5-trimethoxybenzamide

  • Molecular FormulaC22H24ClN3O5
  • Average mass445.896 Da
  • Monoisotopic mass445.140442 Da
  • ChemSpider ID2412669

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

Benzamide, N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4,5-trimethoxy-N-(1-methylethyl)- [ACD/Index Name]
N-{[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-isopropyl-3,4,5-trimethoxybenzamide [ACD/IUPAC Name]
N-{[3-(4-Chlorophényl)-1,2,4-oxadiazol-5-yl]méthyl}-N-isopropyl-3,4,5-triméthoxybenzamide [French] [ACD/IUPAC Name]
N-{[3-(4-Chlorphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-isopropyl-3,4,5-trimethoxybenzamid [German] [ACD/IUPAC Name]
727363-69-1 [RN]
AC1MKPDJ
AGN-PC-0KPZGZ
AKOS000645630
FRYZAWIAHUQYIL-UHFFFAOYSA-N
MCULE-8749220490
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 11358291 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 620.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.9±3.0 kJ/mol
    Flash Point: 328.9±34.3 °C
    Index of Refraction: 1.565
    Molar Refractivity: 116.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.63
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 518.16
    ACD/KOC (pH 5.5): 3052.22
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 518.16
    ACD/KOC (pH 7.4): 3052.22
    Polar Surface Area: 87 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 357.3±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-012  (Modified Grain method)
    Subcooled liquid VP: 1.02E-009 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):  4.39
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.79E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.683E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -14.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9587
   Biowin2 (Non-Linear Model)     :   0.9837
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7786  (months      )
   Biowin4 (Primary Survey Model) :   3.4759  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0491
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7436
 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):  1.36E-007 Pa (1.02E-009 mm Hg)
  Log Koa (Koawin est  ): 17.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.1 
       Octanol/air (Koa) model:  7.53E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.0647 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.060 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    :  6.775E+004
      Log Koc:  4.831 

 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 = 1.605 (BCF = 40.29)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  7.79E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.587E+013  hours   (6.613E+011 days)
    Half-Life from Model Lake : 1.731E+014  hours   (7.214E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       5.5e-007        2.12         1000       
   Water     10.8            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.263           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

    Click to predict properties on the Chemicalize site


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