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

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

  • Molecular FormulaC17H12ClN5O2
  • Average mass353.763 Da
  • Monoisotopic mass353.067963 Da
  • ChemSpider ID1636602

More details:

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

1H-1,2,4-Triazole-5-carboxamide, N-[3-(5-chloro-2-benzoxazolyl)-2-methylphenyl]- [ACD/Index Name]
N-[3-(5-Chlor-1,3-benzoxazol-2-yl)-2-methylphenyl]-1H-1,2,4-triazol-5-carboxamid [German] [ACD/IUPAC Name]
N-[3-(5-Chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide [ACD/IUPAC Name]
N-[3-(5-Chloro-1,3-benzoxazol-2-yl)-2-méthylphényl]-1H-1,2,4-triazole-5-carboxamide [French] [ACD/IUPAC Name]
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1H-1,2,4-triazole-3-carboxamide

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

ZINC02835564 [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: 3.66
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 83.52
ACD/KOC (pH 5.5): 812.36
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 15.47
ACD/KOC (pH 7.4): 150.51
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) =  2.71

 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):  29.14
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.619 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]:  1.672E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -15.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6620
   Biowin2 (Non-Linear Model)     :   0.3213
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0840  (months      )
   Biowin4 (Primary Survey Model) :   3.3103  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1055
   Biowin6 (MITI Non-Linear Model):   0.0029
 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  ): 18.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  523 
       Octanol/air (Koa) model:  1.11E+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 =  31.2134 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.112 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    :  1.224E+005
      Log Koc:  5.088 

 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 = 1.384 (BCF = 24.18)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.97E+014  hours   (1.654E+013 days)
    Half-Life from Model Lake : 4.331E+015  hours   (1.804E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       5.62e-007       8.22         1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  0.164           1.3e+004     0          
     Persistence Time: 2.52e+003 hr

Click to predict properties on the Chemicalize site


Advertisement