ChemSpider 2D Image | N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide | C20H19N3O5

N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide

  • Molecular FormulaC20H19N3O5
  • Average mass381.382 Da
  • Monoisotopic mass381.132477 Da
  • ChemSpider ID4466587

More details:

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

1,2,4-Oxadiazole-5-propanamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyphenyl)- [ACD/Index Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamid [German] [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide [ACD/IUPAC Name]
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-[3-(2-méthoxyphényl)-1,2,4-oxadiazol-5-yl]propanamide [French] [ACD/IUPAC Name]
879046-60-3 [RN]
AC1NSAU2
AGN-PC-0LPTLD
AKOS000465427
MCULE-7511149825
MolPort-000-132-153
More...

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

A4105/0175041 [DBID]
AP-853/43367991 [DBID]
ASN 14594544 [DBID]
ZINC04785340 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.615
    Molar Refractivity: 100.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 84.09
    ACD/KOC (pH 5.5): 830.47
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 84.09
    ACD/KOC (pH 7.4): 830.50
    Polar Surface Area: 96 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 57.5±3.0 dyne/cm
    Molar Volume: 287.2±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-012  (Modified Grain method)
    Subcooled liquid VP: 3.63E-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):  12.74
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8846 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.593E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -15.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2265
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0529  (months      )
   Biowin4 (Primary Survey Model) :   3.6657  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3809
   Biowin6 (MITI Non-Linear Model):   0.1200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2812
 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):  4.84E-008 Pa (3.63E-010 mm Hg)
  Log Koa (Koawin est  ): 18.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62 
       Octanol/air (Koa) model:  2.47E+005 
   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 = 157.1632 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.817 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    :  1.207E+004
      Log Koc:  4.082 

 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 = 1.550 (BCF = 35.49)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.66E+013  hours   (2.358E+012 days)
    Half-Life from Model Lake : 6.175E+014  hours   (2.573E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       4.22e-007       1.63         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.231           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

    Click to predict properties on the Chemicalize site


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