ChemSpider 2D Image | 3-[(2-Chloro-6-fluorobenzyl)oxy]benzoic acid | C14H10ClFO3

3-[(2-Chloro-6-fluorobenzyl)oxy]benzoic acid

  • Molecular FormulaC14H10ClFO3
  • Average mass280.679 Da
  • Monoisotopic mass280.030243 Da
  • ChemSpider ID20501891

More details:

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

3-[(2-Chlor-6-fluorbenzyl)oxy]benzoesäure [German] [ACD/IUPAC Name]
3-[(2-Chloro-6-fluorobenzyl)oxy]benzoic acid [ACD/IUPAC Name]
3-[(2-chloro-6-fluorophenyl)methoxy]benzoic acid
773870-40-9 [RN]
Acide 3-[(2-chloro-6-fluorobenzyl)oxy]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(2-chloro-6-fluorophenyl)methoxy]- [ACD/Index Name]
3-((2-Chloro-6-fluorobenzyl)oxy)benzoic acid
3-(2-Chloro-6-fluoro-benzyloxy)-benzoic acid
3-[(2-chloro-6-fluorobenzyl)oxy]benzoicacid

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

MFCD06203349 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 430.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 213.9±25.9 °C
    Index of Refraction: 1.598
    Molar Refractivity: 69.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.88
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 89.39
    ACD/KOC (pH 5.5): 323.36
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 3.17
    ACD/KOC (pH 7.4): 11.48
    Polar Surface Area: 47 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 202.8±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.98E-007  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  2.244
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0457 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 :   4.48E-010  atm-m3/mole
   Group Method:   1.14E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.149E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -7.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0697
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9951  (months      )
   Biowin4 (Primary Survey Model) :   3.3758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4747
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2021
 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):  0.00167 Pa (1.25E-005 mm Hg)
  Log Koa (Koawin est  ): 12.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0018 
       Octanol/air (Koa) model:  0.434 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.061 
       Mackay model           :  0.126 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1772 E-12 cm3/molecule-sec
      Half-Life =     0.754 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.053 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1134
      Log Koc:  3.055 

 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: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.604E+005  hours   (3.585E+004 days)
    Half-Life from Model Lake : 9.387E+006  hours   (3.911E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.00532         18.1         1000       
   Water     7.71            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  7.79            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

    Click to predict properties on the Chemicalize site


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