ChemSpider 2D Image | 2-Hydroxy-2-(trifluoromethyl)-2H-1,4-benzoxazin-3(4H)-one | C9H6F3NO3

2-Hydroxy-2-(trifluoromethyl)-2H-1,4-benzoxazin-3(4H)-one

  • Molecular FormulaC9H6F3NO3
  • Average mass233.144 Da
  • Monoisotopic mass233.029984 Da
  • ChemSpider ID509452

More details:

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

2H-1,4-Benzoxazin-3(4H)-one, 2-hydroxy-2-(trifluoromethyl)- [ACD/Index Name]
2-Hydroxy-2-(trifluormethyl)-2H-1,4-benzoxazin-3(4H)-on [German] [ACD/IUPAC Name]
2-Hydroxy-2-(trifluoromethyl)-2H-1,4-benzoxazin-3(4H)-one [ACD/IUPAC Name]
2-Hydroxy-2-(trifluorométhyl)-2H-1,4-benzoxazin-3(4H)-one [French] [ACD/IUPAC Name]
106240-01-1 [RN]
2-hydroxy-2-(trifluoromethyl)-4H-benzo[e]1,4-oxazin-3-one
2-Hydroxy-2-trifluoromethyl-4H-benzo[1,4]oxazin-3-one
ST039301

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

A2805/0118572 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 373.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 179.4±27.9 °C
Index of Refraction: 1.521
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 3.71
ACD/KOC (pH 5.5): 88.90
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 2.83
ACD/KOC (pH 7.4): 67.72
Polar Surface Area: 59 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 148.3±3.0 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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-007  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  3364
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6745.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.258E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -7.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2743
   Biowin2 (Non-Linear Model)     :   0.0598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8465  (months      )
   Biowin4 (Primary Survey Model) :   3.3661  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4930
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2697
 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):  0.000289 Pa (2.17E-006 mm Hg)
  Log Koa (Koawin est  ): 8.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  5.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.272 
       Mackay model           :  0.453 
       Octanol/air (Koa) model:  0.0043 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3892 E-12 cm3/molecule-sec
      Half-Life =     0.939 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.363 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.147 (BCF = 1.403)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.386E+005  hours   (2.661E+004 days)
    Half-Life from Model Lake : 6.966E+006  hours   (2.903E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0205          22.5         1000       
   Water     42.1            1.44e+003    1000       
   Soil      57.8            2.88e+003    1000       
   Sediment  0.0921          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

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