Found 44 results

Search term: MF = 'C_{8}H_{9}BF_{2}O_{3}'
ChemSpider 2D Image | 2,6-Difluoro-3-ethoxyphenylboronic acid | C8H9BF2O3

2,6-Difluoro-3-ethoxyphenylboronic acid

  • Molecular FormulaC8H9BF2O3
  • Average mass201.963 Da
  • Monoisotopic mass202.061279 Da
  • ChemSpider ID17345364

More details:

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

(3-Ethoxy-2,6-difluorophenyl)boronic acid [ACD/IUPAC Name]
(3-Ethoxy-2,6-difluorphenyl)borsäure [German] [ACD/IUPAC Name]
2,6-Difluoro-3-ethoxyphenylboronic acid
2,6-Difluoro-5-ethoxyphenylboronic acid
3-Ethoxy-2,6-difluorophenylboronic acid
849062-00-6 [RN]
Acide (3-éthoxy-2,6-difluorophényl)boronique [French] [ACD/IUPAC Name]
B-(3-Ethoxy-2,6-difluorophenyl)boronic acid
Boronic acid, B-(3-ethoxy-2,6-difluorophenyl)- [ACD/Index Name]
MFCD07369735 [MDL number]
More...

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

650951_ALDRICH [DBID]
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: 341.6±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.8±3.0 kJ/mol
    Flash Point: 160.4±30.7 °C
    Index of Refraction: 1.484
    Molar Refractivity: 44.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 16.80
    ACD/KOC (pH 5.5): 261.77
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 11.54
    ACD/KOC (pH 7.4): 179.85
    Polar Surface Area: 50 Å2
    Polarizability: 17.6±0.5 10-24cm3
    Surface Tension: 37.6±5.0 dyne/cm
    Molar Volume: 155.5±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-007  (Modified Grain method)
    Subcooled liquid VP: 3.99E-006 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):  226.1
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5549e+005 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]:  5.207E-010 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)         :  -0.8367
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8809  (months      )
   Biowin4 (Primary Survey Model) :   3.6604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4075
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7697
 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):  0.000532 Pa (3.99E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00564 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.169 
       Mackay model           :  0.311 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0998 E-12 cm3/molecule-sec
      Half-Life =     1.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.24 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2994
      Log Koc:  3.476 

 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 = 1.353 (BCF = 22.53)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.598E+006  hours   (6.658E+004 days)
    Half-Life from Model Lake : 1.743E+007  hours   (7.264E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.00347         28.2         1000       
   Water     12.9            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement