Found 2597 results

Search term: MF = 'C_{22}H_{17}N_{3}O_{3}'
ChemSpider 2D Image | 3-Methoxy-N-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide | C22H17N3O3

3-Methoxy-N-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide

  • Molecular FormulaC22H17N3O3
  • Average mass371.389 Da
  • Monoisotopic mass371.126984 Da
  • ChemSpider ID1034790

More details:

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

3-Methoxy-N-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzamid [German] [ACD/IUPAC Name]
3-Methoxy-N-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide [ACD/IUPAC Name]
3-Méthoxy-N-[3-(5-phényl-1,3,4-oxadiazol-2-yl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-methoxy-N-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]- [ACD/Index Name]
3-Methoxy-N-[3-(5-phenyl-[1,3,4]oxadiazol-2-yl)-phenyl]-benzamide
496875-84-4 [RN]
cid_1230972

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

MLS000113317 [DBID]
SMR000109219 [DBID]
ZINC01010605 [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: 1.639
    Molar Refractivity: 105.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.00
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 644.17
    ACD/KOC (pH 5.5): 3566.85
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 644.17
    ACD/KOC (pH 7.4): 3566.84
    Polar Surface Area: 77 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 292.1±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-014  (Modified Grain method)
    Subcooled liquid VP: 2.87E-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):  7.718
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28176 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]:  4.052E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -14.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0409
   Biowin2 (Non-Linear Model)     :   0.9887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2881  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0363
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6558
 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):  3.83E-009 Pa (2.87E-011 mm Hg)
  Log Koa (Koawin est  ): 17.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  784 
       Octanol/air (Koa) model:  4.72E+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 =  38.8514 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.304 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    :  2.167E+004
      Log Koc:  4.336 

 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 = 1.802 (BCF = 63.34)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.993E+012  hours   (2.08E+011 days)
    Half-Life from Model Lake : 5.446E+013  hours   (2.269E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       9.73e-005       6.61         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.487           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement