ChemSpider 2D Image | 3,4-Difluoro-2-methoxyphenol | C7H6F2O2

3,4-Difluoro-2-methoxyphenol

  • Molecular FormulaC7H6F2O2
  • Average mass160.118 Da
  • Monoisotopic mass160.033585 Da
  • ChemSpider ID10237260

More details:

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

158626-90-5 [RN]
3,4-Difluor-2-methoxyphenol [German] [ACD/IUPAC Name]
3,4-Difluoro-2-methoxyphenol [ACD/IUPAC Name]
3,4-Difluoro-2-méthoxyphénol [French] [ACD/IUPAC Name]
Phenol, 3,4-difluoro-2-methoxy- [ACD/Index Name]
[158626-90-5] [RN]
2,3-difluoro-6-hydroxyanisole
3,4-DIFLUORO-2-METHOXY PHENOL
MFCD17015349
Phenol, 3,4-difluoro-2-methoxy
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 219.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 47.5±3.0 kJ/mol
    Flash Point: 109.3±22.5 °C
    Index of Refraction: 1.490
    Molar Refractivity: 34.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.83
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 23.65
    ACD/KOC (pH 5.5): 334.95
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 23.08
    ACD/KOC (pH 7.4): 326.87
    Polar Surface Area: 29 Å2
    Polarizability: 13.8±0.5 10-24cm3
    Surface Tension: 35.3±3.0 dyne/cm
    Molar Volume: 120.3±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  202.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.135  (Modified Grain method)
    Subcooled liquid VP: 0.15 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):  2239
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27691 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-008  atm-m3/mole
   Group Method:   4.25E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.270E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -5.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7009
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0297  (months      )
   Biowin4 (Primary Survey Model) :   3.7605  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5468
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8244
 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):  20 Pa (0.15 mm Hg)
  Log Koa (Koawin est  ): 7.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-007 
       Octanol/air (Koa) model:  7.29E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.42E-006 
       Mackay model           :  1.2E-005 
       Octanol/air (Koa) model:  0.000583 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1584 E-12 cm3/molecule-sec
      Half-Life =     0.813 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.71E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  532.3
      Log Koc:  2.726 

 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 = 0.239 (BCF = 1.732)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      175.6  hours   (7.317 days)
    Half-Life from Model Lake :       2022  hours   (84.24 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.945           19.5         1000       
   Water     37.1            1.44e+003    1000       
   Soil      61.9            2.88e+003    1000       
   Sediment  0.113           1.3e+004     0          
     Persistence Time: 886 hr

    Click to predict properties on the Chemicalize site


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