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ChemSpider 2D Image | 2-(4-Biphenylyl)-4H-3,1-benzoxazin-4-one | C20H13NO2

2-(4-Biphenylyl)-4H-3,1-benzoxazin-4-one

  • Molecular FormulaC20H13NO2
  • Average mass299.323 Da
  • Monoisotopic mass299.094635 Da
  • ChemSpider ID746048

More details:

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

2-(1,1'-biphenyl-4-yl)-4H-3,1-benzoxazin-4-one
2-(4-Biphenylyl)-4H-3,1-benzoxazin-4-on [German] [ACD/IUPAC Name]
2-(4-Biphenylyl)-4H-3,1-benzoxazin-4-one [ACD/IUPAC Name]
2-(4-Biphénylyl)-4H-3,1-benzoxazin-4-one [French] [ACD/IUPAC Name]
2-(biphenyl-4-yl)-4H-3,1-benzoxazin-4-one
2-{[1,1'-biphenyl]-4-yl}-3,1-benzoxazin-4-one
2-{[1,1'-biphenyl]-4-yl}-4H-3,1-benzoxazin-4-one
2-Biphenyl-4-yl-benzo[d][1,3]oxazin-4-one
4H-3,1-Benzoxazin-4-one, 2-[1,1'-biphenyl]-4-yl- [ACD/Index Name]
182361-62-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 13119221 [DBID]
IFLab1_004281 [DBID]
ZINC00395177 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 454.0±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 198.5±14.8 °C
    Index of Refraction: 1.641
    Molar Refractivity: 89.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 4.67
    ACD/BCF (pH 5.5): 2091.47
    ACD/KOC (pH 5.5): 8283.23
    ACD/LogD (pH 7.4): 4.67
    ACD/BCF (pH 7.4): 2094.42
    ACD/KOC (pH 7.4): 8294.92
    Polar Surface Area: 39 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 249.0±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.21E-010  (Modified Grain method)
    Subcooled liquid VP: 5.86E-008 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):  6.955
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.383 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.216E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -6.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9073
   Biowin2 (Non-Linear Model)     :   0.9904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6999  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6497  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2722
   Biowin6 (MITI Non-Linear Model):   0.1084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0145
 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):  7.81E-006 Pa (5.86E-008 mm Hg)
  Log Koa (Koawin est  ): 9.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.384 
       Octanol/air (Koa) model:  0.00239 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5700 E-12 cm3/molecule-sec
      Half-Life =     1.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.977 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.128E+005
      Log Koc:  5.328 

 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 = 2.231 (BCF = 170.2)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.253E+004  hours   (2605 days)
    Half-Life from Model Lake : 6.823E+005  hours   (2.843E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.323           30           1000       
   Water     13.3            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  2.01            8.1e+003     0          
     Persistence Time: 1.49e+003 hr

    Click to predict properties on the Chemicalize site


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