ChemSpider 2D Image | N-{[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-isopropyl-2-methoxybenzamide | C22H25N3O5

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

  • Molecular FormulaC22H25N3O5
  • Average mass411.451 Da
  • Monoisotopic mass411.179413 Da
  • ChemSpider ID4985639

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

Benzamide, N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxy-N-(1-methylethyl)- [ACD/Index Name]
N-{[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-isopropyl-2-methoxybenzamid [German] [ACD/IUPAC Name]
N-{[3-(3,4-Dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-isopropyl-2-methoxybenzamide [ACD/IUPAC Name]
N-{[3-(3,4-Diméthoxyphényl)-1,2,4-oxadiazol-5-yl]méthyl}-N-isopropyl-2-méthoxybenzamide [French] [ACD/IUPAC Name]
879577-33-0 [RN]
AC1O5JLS
AGN-PC-0LU60F
AKOS000616134
MCULE-7448822038
MolPort-000-819-047
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 13319231 [DBID]
ZINC04943497 [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: 595.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.8±3.0 kJ/mol
    Flash Point: 314.1±32.9 °C
    Index of Refraction: 1.559
    Molar Refractivity: 111.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 123.76
    ACD/KOC (pH 5.5): 1095.15
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 123.76
    ACD/KOC (pH 7.4): 1095.15
    Polar Surface Area: 87 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 44.6±3.0 dyne/cm
    Molar Volume: 345.3±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-011  (Modified Grain method)
    Subcooled liquid VP: 3.08E-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):  16.79
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7551 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.223E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -14.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1575
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0613  (months      )
   Biowin4 (Primary Survey Model) :   3.6909  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1536
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4368
 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):  4.11E-007 Pa (3.08E-009 mm Hg)
  Log Koa (Koawin est  ): 16.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31 
       Octanol/air (Koa) model:  2.07E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.5243 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.183E+004
      Log Koc:  4.621 

 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 = 1.274 (BCF = 18.81)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.131E+013  hours   (4.713E+011 days)
    Half-Life from Model Lake : 1.234E+014  hours   (5.141E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       2.6e-007        3            1000       
   Water     14              1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  0.135           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

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