ChemSpider 2D Image | 3,5-Bis(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole | C20H22N2O7

3,5-Bis(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole

  • Molecular FormulaC20H22N2O7
  • Average mass402.398 Da
  • Monoisotopic mass402.142700 Da
  • ChemSpider ID1501183

More details:

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

1,2,4-Oxadiazole, 3,5-bis(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
3,5-Bis-(3,4,5-trimethoxy-phenyl)-[1,2,4]oxadiazole
3,5-Bis(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
3,5-Bis(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole [ACD/IUPAC Name]
3,5-Bis(3,4,5-triméthoxyphényl)-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
876724-22-0 [RN]
AC1M08HK
AGN-PC-0KAQWR
AKOS000633988
CHEMBL1795416
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 10847603 [DBID]
ZINC02356938 [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: 548.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 285.2±32.9 °C
    Index of Refraction: 1.536
    Molar Refractivity: 104.0±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 229.95
    ACD/KOC (pH 5.5): 1706.35
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 229.95
    ACD/KOC (pH 7.4): 1706.35
    Polar Surface Area: 94 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 333.3±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.13E-011  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  33.93
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.61781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.425E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -12.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3474
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9612  (months      )
   Biowin4 (Primary Survey Model) :   3.7299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7217
   Biowin6 (MITI Non-Linear Model):   0.3640
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0450
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 14.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.9776 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.322E+005
      Log Koc:  5.865 

 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 = 1.050 (BCF = 11.21)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.981E+011  hours   (8.252E+009 days)
    Half-Life from Model Lake : 2.161E+012  hours   (9.003E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       4.4e-006        1.25         1000       
   Water     18              1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.16e+003 hr

    Click to predict properties on the Chemicalize site


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