ChemSpider 2D Image | 3-(4-Chlorophenyl)-5-(5-methyl-1H-1,2,3-triazol-1-yl)-2,1-benzoxazole | C16H11ClN4O

3-(4-Chlorophenyl)-5-(5-methyl-1H-1,2,3-triazol-1-yl)-2,1-benzoxazole

  • Molecular FormulaC16H11ClN4O
  • Average mass310.738 Da
  • Monoisotopic mass310.062134 Da
  • ChemSpider ID5784449

More details:

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

2,1-Benzisoxazole, 3-(4-chlorophenyl)-5-(5-methyl-1H-1,2,3-triazol-1-yl)- [ACD/Index Name]
3-(4-Chlorophenyl)-5-(5-methyl-1H-1,2,3-triazol-1-yl)-2,1-benzoxazole [ACD/IUPAC Name]
3-(4-Chlorophényl)-5-(5-méthyl-1H-1,2,3-triazol-1-yl)-2,1-benzoxazole [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-5-(5-methyl-1H-1,2,3-triazol-1-yl)-2,1-benzoxazol [German] [ACD/IUPAC Name]
3-(4-chlorophenyl)-5-(5-methyl(1,2,3-triazolyl))benzo[c]isoxazole
3-(4-Chloro-phenyl)-5-(5-methyl-[1,2,3]triazol-1-yl)-benzo[c]isoxazole
3-(4-chlorophenyl)-5-(5-methyltriazol-1-yl)-2,1-benzoxazole
890641-73-3 [RN]
AC1OM6WI
AGN-PC-0LZP3K
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05034176 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 541.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 281.3±32.9 °C
    Index of Refraction: 1.717
    Molar Refractivity: 85.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.89
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 260.69
    ACD/KOC (pH 5.5): 1866.65
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 260.69
    ACD/KOC (pH 7.4): 1866.66
    Polar Surface Area: 57 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 54.5±7.0 dyne/cm
    Molar Volume: 216.0±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-009  (Modified Grain method)
    Subcooled liquid VP: 2.21E-007 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):  5.378
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6839 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.676E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -10.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4719
   Biowin2 (Non-Linear Model)     :   0.0551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2310  (months      )
   Biowin4 (Primary Survey Model) :   3.1655  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0989
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7014
 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):  2.95E-005 Pa (2.21E-007 mm Hg)
  Log Koa (Koawin est  ): 14.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.786 
       Mackay model           :  0.891 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3861 E-12 cm3/molecule-sec
      Half-Life =     1.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.358 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.838 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.107E+006
      Log Koc:  6.324 

 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 = 2.271 (BCF = 186.8)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.932E+009  hours   (1.222E+008 days)
    Half-Life from Model Lake : 3.199E+010  hours   (1.333E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       1.03e-005       24.7         1000       
   Water     8.67            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.84            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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