ChemSpider 2D Image | URB754 | C16H14N2O2

URB754

  • Molecular FormulaC16H14N2O2
  • Average mass266.295 Da
  • Monoisotopic mass266.105530 Da
  • ChemSpider ID741376

More details:






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

4H-3,1-Benzoxazin-4-one, 6-methyl-2-[(4-methylphenyl)amino]- [ACD/Index Name]
6-methyl-2-(4-toluidino)-4H-3,1-benzoxazin-4-one
6-Methyl-2-[(4-methylphenyl)amino]-4H-3,1-benzoxazin-4-on [German] [ACD/IUPAC Name]
6-Methyl-2-[(4-methylphenyl)amino]-4H-3,1-benzoxazin-4-one [ACD/IUPAC Name]
6-Méthyl-2-[(4-méthylphényl)amino]-4H-3,1-benzoxazin-4-one [French] [ACD/IUPAC Name]
7672NBP7ZF
86672-58-4 [RN]
URB 754
URB754 [Wiki]
URB-754
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 434.0±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±3.0 kJ/mol
    Flash Point: 216.3±29.6 °C
    Index of Refraction: 1.627
    Molar Refractivity: 76.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 562.80
    ACD/KOC (pH 5.5): 3222.02
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 572.70
    ACD/KOC (pH 7.4): 3278.69
    Polar Surface Area: 51 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 44.1±7.0 dyne/cm
    Molar Volume: 216.1±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) =  2.22
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  433.62  (Adapted Stein & Brown method)
        Melting Pt (deg C):  170.19  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.95E-008  (Modified Grain method)
        Subcooled liquid VP: 1.25E-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):  243.6
           log Kow used: 2.22 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  24.215 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.80E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.682E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.22  (KowWin est)
      Log Kaw used:  -8.133  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.353
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6705
       Biowin2 (Non-Linear Model)     :   0.9278
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4662  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4470  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2464
       Biowin6 (MITI Non-Linear Model):   0.0768
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6814
     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):  0.000167 Pa (1.25E-006 mm Hg)
      Log Koa (Koawin est  ): 10.353
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.018 
           Octanol/air (Koa) model:  0.00553 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.394 
           Mackay model           :  0.59 
           Octanol/air (Koa) model:  0.307 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  54.9182 E-12 cm3/molecule-sec
          Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.337 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.492 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3352
          Log Koc:  3.525 
    
     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 = 1.009 (BCF = 10.22)
           log Kow used: 2.22 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.8E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.308E+006  hours   (2.212E+005 days)
        Half-Life from Model Lake : 5.791E+007  hours   (2.413E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.51  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.41  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       0.0029          4.68         1000       
       Water     19.5            900          1000       
       Soil      80.4            1.8e+003     1000       
       Sediment  0.101           8.1e+003     0          
         Persistence Time: 1.52e+003 hr
    
    
    
    
                        

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