ChemSpider 2D Image | 3-(4-Methylphenyl)-5-(phenylethynyl)-2,1-benzoxazole | C22H15NO

3-(4-Methylphenyl)-5-(phenylethynyl)-2,1-benzoxazole

  • Molecular FormulaC22H15NO
  • Average mass309.361 Da
  • Monoisotopic mass309.115356 Da
  • ChemSpider ID5775255

More details:






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

2,1-Benzisoxazole, 3-(4-methylphenyl)-5-(2-phenylethynyl)- [ACD/Index Name]
3-(4-Methylphenyl)-5-(phenylethinyl)-2,1-benzoxazol [German] [ACD/IUPAC Name]
3-(4-Methylphenyl)-5-(phenylethynyl)-2,1-benzoxazole [ACD/IUPAC Name]
3-(4-Méthylphényl)-5-(phényléthynyl)-2,1-benzoxazole [French] [ACD/IUPAC Name]
3-(4-methylphenyl)-5-(2-phenylethynyl)-2,1-benzoxazole
3-(4-methylphenyl)-5-(2-phenylethynyl)benzo[c]isoxazole
5-Phenylethynyl-3-p-tolyl-benzo[c]isoxazole
881428-74-6 [RN]
AC1OLLUG
AGN-PC-0LZM3T
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05014215 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 517.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 181.3±13.6 °C
    Index of Refraction: 1.693
    Molar Refractivity: 95.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.30
    ACD/LogD (pH 5.5): 5.76
    ACD/BCF (pH 5.5): 13996.12
    ACD/KOC (pH 5.5): 32307.27
    ACD/LogD (pH 7.4): 5.76
    ACD/BCF (pH 7.4): 13996.12
    ACD/KOC (pH 7.4): 32307.27
    Polar Surface Area: 26 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 61.6±5.0 dyne/cm
    Molar Volume: 250.1±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) =  6.06
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  468.28  (Adapted Stein & Brown method)
        Melting Pt (deg C):  197.78  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.61E-009  (Modified Grain method)
        Subcooled liquid VP: 1.72E-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):  0.0722
           log Kow used: 6.06 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0086257 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.08E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.472E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.06  (KowWin est)
      Log Kaw used:  -6.683  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.743
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7830
       Biowin2 (Non-Linear Model)     :   0.7295
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4627  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3378  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0682
       Biowin6 (MITI Non-Linear Model):   0.0094
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4627
     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):  2.29E-005 Pa (1.72E-007 mm Hg)
      Log Koa (Koawin est  ): 12.743
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.131 
           Octanol/air (Koa) model:  1.36 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.825 
           Mackay model           :  0.913 
           Octanol/air (Koa) model:  0.991 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  37.3940 E-12 cm3/molecule-sec
          Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.432 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.432000 E-17 cm3/molecule-sec
          Half-Life =     2.653 Days (at 7E11 mol/cm3)
          Half-Life =     63.667 Hrs
       Fraction sorbed to airborne particulates (phi): 0.869 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7.832E+006
          Log Koc:  6.894 
    
     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 = 3.967 (BCF = 9261)
           log Kow used: 6.06 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.027E+005  hours   (8447 days)
        Half-Life from Model Lake : 2.212E+006  hours   (9.215E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              92.39  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    91.62  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       0.0545          6.2          1000       
       Water     3.47            900          1000       
       Soil      41.2            1.8e+003     1000       
       Sediment  55.3            8.1e+003     0          
         Persistence Time: 2.9e+003 hr
    
    
    
    
                        

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