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Search term: MF = 'C_{21}H_{18}BrN_{5}O_{2}'
ChemSpider 2D Image | 3-[1-(4-Bromophenyl)-3-methyl-1H-pyrazol-4-yl]-N-(4-methylbenzyl)-1,2,4-oxadiazole-5-carboxamide | C21H18BrN5O2

3-[1-(4-Bromophenyl)-3-methyl-1H-pyrazol-4-yl]-N-(4-methylbenzyl)-1,2,4-oxadiazole-5-carboxamide

  • Molecular FormulaC21H18BrN5O2
  • Average mass452.304 Da
  • Monoisotopic mass451.064392 Da
  • ChemSpider ID20387443

More details:

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

1,2,4-Oxadiazole-5-carboxamide, 3-[1-(4-bromophenyl)-3-methyl-1H-pyrazol-4-yl]-N-[(4-methylphenyl)methyl]- [ACD/Index Name]
3-[1-(4-Bromophenyl)-3-methyl-1H-pyrazol-4-yl]-N-(4-methylbenzyl)-1,2,4-oxadiazole-5-carboxamide [ACD/IUPAC Name]
3-[1-(4-Bromophényl)-3-méthyl-1H-pyrazol-4-yl]-N-(4-méthylbenzyl)-1,2,4-oxadiazole-5-carboxamide [French] [ACD/IUPAC Name]
3-[1-(4-Bromphenyl)-3-methyl-1H-pyrazol-4-yl]-N-(4-methylbenzyl)-1,2,4-oxadiazol-5-carboxamid [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.689
Molar Refractivity: 114.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 748.55
ACD/KOC (pH 5.5): 3971.64
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 748.54
ACD/KOC (pH 7.4): 3971.55
Polar Surface Area: 86 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 53.3±7.0 dyne/cm
Molar Volume: 300.6±7.0 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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-014  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  0.1652
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2696 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.643E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -17.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7414
   Biowin2 (Non-Linear Model)     :   0.2233
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8597  (months      )
   Biowin4 (Primary Survey Model) :   3.1100  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2389
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3415
 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):  2.89E-009 Pa (2.17E-011 mm Hg)
  Log Koa (Koawin est  ): 21.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+003 
       Octanol/air (Koa) model:  1.54E+009 
   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 =  97.4398 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.317 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    :  6.435E+004
      Log Koc:  4.809 

 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 = 2.853 (BCF = 712.9)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.831E+015  hours   (3.263E+014 days)
    Half-Life from Model Lake : 8.543E+016  hours   (3.56E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       5.27e-008       2.64         1000       
   Water     7.42            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  9.44            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

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