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Search term: QUXKKNQUHOSOSU-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 6-Methyl-2-(4-methylphenyl)-4H-3,1-benzoxazin-4-one | C16H13NO2

6-Methyl-2-(4-methylphenyl)-4H-3,1-benzoxazin-4-one

  • Molecular FormulaC16H13NO2
  • Average mass251.280 Da
  • Monoisotopic mass251.094635 Da
  • ChemSpider ID590871

More details:






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

4H-3,1-Benzoxazin-4-one, 6-methyl-2-(4-methylphenyl)- [ACD/Index Name]
6-Methyl-2-(4-methylphenyl)-4H-3,1-benzoxazin-4-on [German] [ACD/IUPAC Name]
6-Methyl-2-(4-methylphenyl)-4H-3,1-benzoxazin-4-one [ACD/IUPAC Name]
6-Méthyl-2-(4-méthylphényl)-4H-3,1-benzoxazin-4-one [French] [ACD/IUPAC Name]
40728-70-9 [RN]
JS-1145
MFCD00834906 [MDL number]

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

ZINC00042285 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 386.9±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.6±3.0 kJ/mol
    Flash Point: 173.3±16.8 °C
    Index of Refraction: 1.613
    Molar Refractivity: 73.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.72
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 634.45
    ACD/KOC (pH 5.5): 3528.04
    ACD/LogD (pH 7.4): 3.99
    ACD/BCF (pH 7.4): 634.58
    ACD/KOC (pH 7.4): 3528.76
    Polar Surface Area: 39 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 41.7±7.0 dyne/cm
    Molar Volume: 211.4±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) =  3.14
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  411.92  (Adapted Stein & Brown method)
        Melting Pt (deg C):  155.19  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.99E-007  (Modified Grain method)
        Subcooled liquid VP: 4.26E-006 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):  48.72
           log Kow used: 3.14 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7.5833 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.56E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.351E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.14  (KowWin est)
      Log Kaw used:  -4.980  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.120
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9114
       Biowin2 (Non-Linear Model)     :   0.9908
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6344  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5771  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4487
       Biowin6 (MITI Non-Linear Model):   0.3043
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4036
     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):  0.000568 Pa (4.26E-006 mm Hg)
      Log Koa (Koawin est  ): 8.120
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00528 
           Octanol/air (Koa) model:  3.24E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.16 
           Mackay model           :  0.297 
           Octanol/air (Koa) model:  0.00258 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   8.7322 E-12 cm3/molecule-sec
          Half-Life =     1.225 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    14.699 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.229 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.478E+004
          Log Koc:  4.170 
    
     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 = 1.716 (BCF = 51.95)
           log Kow used: 3.14 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.56E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       3627  hours   (151.1 days)
        Half-Life from Model Lake :  3.97E+004  hours   (1654 days)
    
     Removal In Wastewater Treatment:
        Total removal:               7.09  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.94  percent
        Total to Air:                0.01  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.558           29.4         1000       
       Water     16.3            900          1000       
       Soil      82.6            1.8e+003     1000       
       Sediment  0.51            8.1e+003     0          
         Persistence Time: 1.26e+003 hr
    
    
    
    
                        

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