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Search term: 123843-65-2 (Found by approved synonym)
ChemSpider 2D Image | 2,6-Difluoro-4-methoxybenzoic acid | C8H6F2O3

2,6-Difluoro-4-methoxybenzoic acid

  • Molecular FormulaC8H6F2O3
  • Average mass188.128 Da
  • Monoisotopic mass188.028503 Da
  • ChemSpider ID2058487

More details:

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

123843-65-2 [RN]
2,6-Difluor-4-methoxybenzoesäure [German] [ACD/IUPAC Name]
2,6-Difluoro-4-methoxybenzoic acid [ACD/IUPAC Name]
2,6-Difluoro-p-anisic acid
6969143 [Beilstein]
Acide 2,6-difluoro-4-méthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2,6-difluoro-4-methoxy- [ACD/Index Name]
QVR BF FF DO1 [WLN]
[123843-65-2] [RN]
2,6 - Difluoro - 4 - methoxybenzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02949623 [DBID] [MDL number]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H26640
      36/37/38 Alfa Aesar H26640
      H315-H319-H335 Alfa Aesar H26640
      IRRITANT Alfa Aesar H26640
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H26640
      Warning Alfa Aesar H26640
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H26640

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

Density: 1.4±0.1 g/cm3
Boiling Point: 232.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 94.1±25.9 °C
Index of Refraction: 1.505
Molar Refractivity: 39.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): -0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 134.4±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00236  (Modified Grain method)
    Subcooled liquid VP: 0.0069 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):  4248
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3695 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 :   8.74E-009  atm-m3/mole
   Group Method:   2.94E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.375E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -6.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6532
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9993  (months      )
   Biowin4 (Primary Survey Model) :   3.6881  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7763
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0092
 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):  0.92 Pa (0.0069 mm Hg)
  Log Koa (Koawin est  ): 7.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26E-006 
       Octanol/air (Koa) model:  1.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000118 
       Mackay model           :  0.000261 
       Octanol/air (Koa) model:  0.000999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8430 E-12 cm3/molecule-sec
      Half-Life =     0.773 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.272 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000189 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.2
      Log Koc:  1.450 

 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: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2733  hours   (113.9 days)
    Half-Life from Model Lake : 2.993E+004  hours   (1247 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.777           18.5         1000       
   Water     45.8            1.44e+003    1000       
   Soil      53.3            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 851 hr

Click to predict properties on the Chemicalize site


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