ChemSpider 2D Image | N-[2-(2-Chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide | C17H12ClN5O2

N-[2-(2-Chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide

  • Molecular FormulaC17H12ClN5O2
  • Average mass353.763 Da
  • Monoisotopic mass353.067963 Da
  • ChemSpider ID878246

More details:

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

1H-1,2,4-Triazole-5-carboxamide, N-[2-(2-chloro-4-methylphenyl)-5-benzoxazolyl]- [ACD/Index Name]
N-[2-(2-Chlor-4-methylphenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazol-5-carboxamid [German] [ACD/IUPAC Name]
N-[2-(2-Chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide [ACD/IUPAC Name]
N-[2-(2-Chloro-4-méthylphényl)-1,3-benzoxazol-5-yl]-1H-1,2,4-triazole-5-carboxamide [French] [ACD/IUPAC Name]
706774-19-8 [RN]
AC1LKFP9
AGN-PC-0JZFPE
AKOS000575044
MCULE-2712142693
MolPort-002-011-628
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42162646 [DBID]
BAS 07603029 [DBID]
ZINC00679641 [DBID]

    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: 1.725
    Molar Refractivity: 94.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 2.67
    ACD/BCF (pH 5.5): 63.52
    ACD/KOC (pH 5.5): 679.09
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 55.90
    ACD/KOC (pH 7.4): 597.64
    Polar Surface Area: 97 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 73.7±3.0 dyne/cm
    Molar Volume: 236.7±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-013  (Modified Grain method)
    Subcooled liquid VP: 4.3E-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):  9.491
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.673 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.150E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -15.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6615
   Biowin2 (Non-Linear Model)     :   0.3182
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0817  (months      )
   Biowin4 (Primary Survey Model) :   3.3089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1085
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1738
 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):  5.73E-009 Pa (4.3E-011 mm Hg)
  Log Koa (Koawin est  ): 19.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  523 
       Octanol/air (Koa) model:  4.04E+006 
   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 =  17.5302 E-12 cm3/molecule-sec
      Half-Life =     0.610 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.322 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    :  7.174E+005
      Log Koc:  5.856 

 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 = 1.817 (BCF = 65.67)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.976E+014  hours   (1.656E+013 days)
    Half-Life from Model Lake : 4.337E+015  hours   (1.807E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       5.11e-007       14.6         1000       
   Water     9.72            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.469           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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