ChemSpider 2D Image | 2,3-Difluoro-4-benzyloxyphenylboronic acid | C13H11BF2O3

2,3-Difluoro-4-benzyloxyphenylboronic acid

  • Molecular FormulaC13H11BF2O3
  • Average mass264.032 Da
  • Monoisotopic mass264.076935 Da
  • ChemSpider ID15609137

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

[4-(Benzyloxy)-2,3-difluorophenyl]boronic acid [ACD/IUPAC Name]
[4-(Benzyloxy)-2,3-difluorphenyl]borsäure [German] [ACD/IUPAC Name]
156635-87-9 [RN]
2,3-Difluoro-4-benzyloxyphenylboronic acid
4-(Benzyloxy)-2,3-difluorobenzeneboronic acid
4-(Benzyloxy)-2,3-difluorophenylboronic acid
4-Benzyloxy-2,3-difluorobenzeneboronic acid
4-Benzyloxy-2,3-difluorophenylboronic acid
Acide [4-(benzyloxy)-2,3-difluorophényl]boronique [French] [ACD/IUPAC Name]
B-[2,3-Difluoro-4-(phenylmethoxy)phenyl]boronic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 417.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.7±3.0 kJ/mol
    Flash Point: 206.2±31.5 °C
    Index of Refraction: 1.563
    Molar Refractivity: 64.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 117.80
    ACD/KOC (pH 5.5): 1053.49
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 60.34
    ACD/KOC (pH 7.4): 539.58
    Polar Surface Area: 50 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 46.2±5.0 dyne/cm
    Molar Volume: 199.0±5.0 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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.33E-010  (Modified Grain method)
    Subcooled liquid VP: 2.56E-008 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):  9.546
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5877.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.396E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7381
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7657  (months      )
   Biowin4 (Primary Survey Model) :   3.5757  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1584
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5569
 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):  3.41E-006 Pa (2.56E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9145 E-12 cm3/molecule-sec
      Half-Life =     0.537 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.445 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.529E+004
      Log Koc:  4.815 

 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 = 2.290 (BCF = 194.8)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.802E+007  hours   (1.167E+006 days)
    Half-Life from Model Lake : 3.056E+008  hours   (1.274E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.00631         12.9         1000       
   Water     8.74            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  1.95            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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