ChemSpider 2D Image | N-Cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)-3-biphenylcarboxamide | C21H21N3O2

N-Cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)-3-biphenylcarboxamide

  • Molecular FormulaC21H21N3O2
  • Average mass347.410 Da
  • Monoisotopic mass347.163391 Da
  • ChemSpider ID8264585

More details:

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

[1,1'-Biphenyl]-3-carboxamide, N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)- [ACD/Index Name]
N-Cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)-3-biphenylcarboxamid [German] [ACD/IUPAC Name]
N-Cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)-3-biphenylcarboxamide [ACD/IUPAC Name]
N-Cyclopropyl-2',6-diméthyl-4'-(5-méthyl-1,3,4-oxadiazol-2-yl)-3-biphénylcarboxamide [French] [ACD/IUPAC Name]
N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-3-carboxamide
G6A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL522579/
N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-3-carboxamide
N-cyclopropyl-4-methyl-3-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
  • Miscellaneous

    • Chemical Class:

      A member of the class of biphenyls that is biphenyl in which one of the phenyl groups is substituted at positions 2and 4 by a methyl and a 5-methyl-1,3,4-oxadiazol-2-yl groups, respectively, while the other phenyl group is substituted at positions 2 and 5 by a methyl and an <element>N</element>-(cyclopropyl)aminocarbohyl group, respectively. An inhibitor of p38-<greek>alpha</greek> MAP kinase. ChEBI CHEBI:90544
      A member of the class of biphenyls that is biphenyl in which one of the phenyl groups is substituted at positions 2and 4 by a methyl and a 5-methyl-1,3,4-oxadiazol-2-yl groups, respectively, while the other phenyl group is substituted at positions 2 and 5 by a methyl and an N-(cyclopropyl)aminocarbohyl group, respectively. An inhibitor of p38-alpha MAP kinase. ChEBI CHEBI:90544

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: 1.630
Molar Refractivity: 98.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 221.68
ACD/KOC (pH 5.5): 1662.19
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 221.67
ACD/KOC (pH 7.4): 1662.13
Polar Surface Area: 68 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 60.6±5.0 dyne/cm
Molar Volume: 276.3±5.0 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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.1E-013  (Modified Grain method)
    Subcooled liquid VP: 2.53E-010 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):  1.984
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1537 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-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.097E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -12.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9563
   Biowin2 (Non-Linear Model)     :   0.9240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1527  (months      )
   Biowin4 (Primary Survey Model) :   3.3463  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0308
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6203
 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):  3.37E-008 Pa (2.53E-010 mm Hg)
  Log Koa (Koawin est  ): 16.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  88.9 
       Octanol/air (Koa) model:  4.86E+003 
   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 =  19.8376 E-12 cm3/molecule-sec
      Half-Life =     0.539 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.470 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    :  1.937E+004
      Log Koc:  4.287 

 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 = 2.465 (BCF = 291.7)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.863E+010  hours   (2.86E+009 days)
    Half-Life from Model Lake : 7.487E+011  hours   (3.12E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.000434        12.9         1000       
   Water     8.35            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.27            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

Click to predict properties on the Chemicalize site


Advertisement