ChemSpider 2D Image | N-{3-[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]phenyl}-3-methoxybenzamide | C20H15N3O4

N-{3-[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]phenyl}-3-methoxybenzamide

  • Molecular FormulaC20H15N3O4
  • Average mass361.351 Da
  • Monoisotopic mass361.106262 Da
  • ChemSpider ID883920

More details:

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

Benzamide, N-[3-[5-(2-furanyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methoxy- [ACD/Index Name]
N-{3-[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]phenyl}-3-methoxybenzamid [German] [ACD/IUPAC Name]
N-{3-[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]phenyl}-3-methoxybenzamide [ACD/IUPAC Name]
N-{3-[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]phényl}-3-méthoxybenzamide [French] [ACD/IUPAC Name]
N-{3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl}-3-methoxybenzamide
432531-94-7 [RN]
AC1LJKQ4
AGN-PC-0JZJB4
CHEMBL1523527
MolPort-001-506-481
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-979/14697011 [DBID]
MLS000534460 [DBID]
SMR000141896 [DBID]
ZINC00692343 [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: 1.627
    Molar Refractivity: 97.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 150.76
    ACD/KOC (pH 5.5): 1261.33
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 150.76
    ACD/KOC (pH 7.4): 1261.32
    Polar Surface Area: 90 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 274.9±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-013  (Modified Grain method)
    Subcooled liquid VP: 9.64E-011 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):  30.69
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.353E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -14.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9176
   Biowin2 (Non-Linear Model)     :   0.9436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2883  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0498
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6831
 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):  1.29E-008 Pa (9.64E-011 mm Hg)
  Log Koa (Koawin est  ): 16.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  233 
       Octanol/air (Koa) model:  1.11E+004 
   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 = 105.8223 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.175E+004
      Log Koc:  4.070 

 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 = 1.316 (BCF = 20.72)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.925E+012  hours   (2.052E+011 days)
    Half-Life from Model Lake : 5.372E+013  hours   (2.238E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       2.95e-005       2.43         1000       
   Water     15              900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.154           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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