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Search term: MF = 'C_{8}H_{6}F_{2}O_{3}'
ChemSpider 2D Image | 2-(Difluoromethoxy)benzoic acid | C8H6F2O3

2-(Difluoromethoxy)benzoic acid

  • Molecular FormulaC8H6F2O3
  • Average mass188.128 Da
  • Monoisotopic mass188.028503 Da
  • ChemSpider ID1554084

More details:

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

15468693 [Beilstein]
2-(Difluormethoxy)benzoesäure [German] [ACD/IUPAC Name]
2-(Difluoromethoxy)benzoic acid [ACD/IUPAC Name]
630-170-7 [EINECS]
97914-59-5 [RN]
Acide 2-(difluorométhoxy)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-(difluoromethoxy)- [ACD/Index Name]
QVR BOYFF [WLN]
α,α- Difluoro-o-anisic acid
2063348 [PubChem CID]
More...

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

AK-968/13278099 [DBID]
MFCD00236223 [DBID] [MDL number]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B23796
      36/37/38 Alfa Aesar B23796
      H315-H319-H335 Alfa Aesar B23796
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B23796
      Warning Alfa Aesar B23796
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B23796

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

Density: 1.4±0.1 g/cm3
Boiling Point: 273.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 119.3±24.6 °C
Index of Refraction: 1.497
Molar Refractivity: 40.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): -0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.44
ACD/LogD (pH 7.4): -1.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 137.2±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00247  (Modified Grain method)
    Subcooled liquid VP: 0.0066 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):  1042
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1468.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.868E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -5.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9668
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8132  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6612  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7416
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7321
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.88 Pa (0.0066 mm Hg)
  Log Koa (Koawin est  ): 7.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.41E-006 
       Octanol/air (Koa) model:  2.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000123 
       Mackay model           :  0.000273 
       Octanol/air (Koa) model:  0.00176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5869 E-12 cm3/molecule-sec
      Half-Life =     1.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.947 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.03
      Log Koc:  1.477 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.162E+004  hours   (1317 days)
    Half-Life from Model Lake :  3.45E+005  hours   (1.438E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.403           29.9         1000       
   Water     24.6            360          1000       
   Soil      74.9            720          1000       
   Sediment  0.084           3.24e+003    0          
     Persistence Time: 635 hr

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