ChemSpider 2D Image | N-(2-Methyl-2-propanyl)-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide | C18H25N3O5

N-(2-Methyl-2-propanyl)-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide

  • Molecular FormulaC18H25N3O5
  • Average mass363.408 Da
  • Monoisotopic mass363.179413 Da
  • ChemSpider ID2411303

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

1,2,4-Oxadiazole-5-propanamide, N-(1,1-dimethylethyl)-3-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
N-(2-Methyl-2-propanyl)-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamid [German] [ACD/IUPAC Name]
N-(2-Methyl-2-propanyl)-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide [ACD/IUPAC Name]
N-(2-Méthyl-2-propanyl)-3-[3-(3,4,5-triméthoxyphényl)-1,2,4-oxadiazol-5-yl]propanamide [French] [ACD/IUPAC Name]
876714-37-3 [RN]
AC1MKM7M
AGN-PC-0KPYOZ
AKOS000633975
MCULE-4071440372
MolPort-002-017-341
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 10135184 [DBID]
ZINC04384117 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.515
    Molar Refractivity: 95.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.74
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 27.03
    ACD/KOC (pH 5.5): 368.63
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 27.03
    ACD/KOC (pH 7.4): 368.63
    Polar Surface Area: 96 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 317.3±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-010  (Modified Grain method)
    Subcooled liquid VP: 1.34E-008 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):  130.1
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  168.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.264E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -13.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0512
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8805  (months      )
   Biowin4 (Primary Survey Model) :   3.5382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4235
   Biowin6 (MITI Non-Linear Model):   0.1139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2961
 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):  1.79E-006 Pa (1.34E-008 mm Hg)
  Log Koa (Koawin est  ): 15.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68 
       Octanol/air (Koa) model:  1.04E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.9949 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9115
      Log Koc:  3.960 

 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 = 0.739 (BCF = 5.486)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.62E+012  hours   (1.092E+011 days)
    Half-Life from Model Lake : 2.858E+013  hours   (1.191E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       3.15e-007       1.21         1000       
   Water     26.1            1.44e+003    1000       
   Soil      73.8            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.77e+003 hr

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