ChemSpider 2D Image | 2-(2-Hydroxyphenyl)-4H-1,3-benzoxazin-4-one | C14H9NO3

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

  • Molecular FormulaC14H9NO3
  • Average mass239.226 Da
  • Monoisotopic mass239.058243 Da
  • ChemSpider ID11373187

More details:






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

1218-69-5 [RN]
2-(2-Hydroxyphenyl)-4H-1,3-benzoxazin-4-on [German] [ACD/IUPAC Name]
2-(2-Hydroxyphenyl)-4H-1,3-benzoxazin-4-one [ACD/IUPAC Name]
2-(2-Hydroxyphényl)-4H-1,3-benzoxazin-4-one [French] [ACD/IUPAC Name]
2-(2-hydroxyphenyl)-4H-benzo[e][1,3]oxazin-4-one
4H-1,3-Benzoxazin-4-one, 2-(2-hydroxyphenyl)- [ACD/Index Name]
[1218-69-5]
2-(2-hydroxyphenyl)-1,3(4h)-benzoxazin-4-one
2-(2-hydroxyphenyl)-1,3-benzoxazin-4-one
2-(2'-Hydroxyphenyl)-4H-1,3-benzoxazin-4-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 425.0±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 210.8±29.3 °C
Index of Refraction: 1.657
Molar Refractivity: 65.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.57
ACD/KOC (pH 5.5): 372.39
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 13.43
ACD/KOC (pH 7.4): 181.43
Polar Surface Area: 59 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 52.9±7.0 dyne/cm
Molar Volume: 178.2±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-008  (Modified Grain method)
    Subcooled liquid VP: 4.52E-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):  334
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  385.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.150E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -11.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7495
   Biowin2 (Non-Linear Model)     :   0.6272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7269  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1304
   Biowin6 (MITI Non-Linear Model):   0.0506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1534
 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):  6.03E-005 Pa (4.52E-007 mm Hg)
  Log Koa (Koawin est  ): 13.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0498 
       Octanol/air (Koa) model:  21.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.643 
       Mackay model           :  0.799 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.7245 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.149 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.721 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.315E+004
      Log Koc:  4.635 

 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 = 1.095 (BCF = 12.43)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.87E+009  hours   (1.612E+008 days)
    Half-Life from Model Lake : 4.222E+010  hours   (1.759E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       6.07e-006       4.3          1000       
   Water     13.2            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.252           8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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