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Search term: MF = 'C_{16}H_{11}F_{2}NO_{4}'
ChemSpider 2D Image | 1,3-Benzoxazol-2-ylmethyl 4-(difluoromethoxy)benzoate | C16H11F2NO4

1,3-Benzoxazol-2-ylmethyl 4-(difluoromethoxy)benzoate

  • Molecular FormulaC16H11F2NO4
  • Average mass319.260 Da
  • Monoisotopic mass319.065613 Da
  • ChemSpider ID10972507

More details:

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

1,3-Benzoxazol-2-ylmethyl 4-(difluoromethoxy)benzoate [ACD/IUPAC Name]
1,3-Benzoxazol-2-ylmethyl-4-(difluormethoxy)benzoat [German] [ACD/IUPAC Name]
4-(Difluorométhoxy)benzoate de 1,3-benzoxazol-2-ylméthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(difluoromethoxy)-, 2-benzoxazolylmethyl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 451.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 227.1±28.7 °C
Index of Refraction: 1.580
Molar Refractivity: 77.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 360.10
ACD/KOC (pH 5.5): 2352.29
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 360.11
ACD/KOC (pH 7.4): 2352.34
Polar Surface Area: 62 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 233.4±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.55E-007  (Modified Grain method)
    Subcooled liquid VP: 1.09E-005 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):  6.544
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.205E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -8.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9016
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5757  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2954
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2493
 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):  0.00145 Pa (1.09E-005 mm Hg)
  Log Koa (Koawin est  ): 12.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  0.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0694 
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9141 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.152 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.811E+004
      Log Koc:  4.581 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.019E-001  L/mol-sec
  Kb Half-Life at pH 8:      26.569  days   
  Kb Half-Life at pH 7:     265.694  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.149 (BCF = 141)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  8.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.25E+007  hours   (5.208E+005 days)
    Half-Life from Model Lake : 1.364E+008  hours   (5.681E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.000667        8.3          1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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