ChemSpider 2D Image | 2-Furanboronic acid | C4H5BO3

2-Furanboronic acid

  • Molecular FormulaC4H5BO3
  • Average mass111.892 Da
  • Monoisotopic mass112.033173 Da
  • ChemSpider ID2016109

More details:

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

(5-Furanyl)boronic acid
13331-23-2 [RN]
2-Furanboronic acid
2-Furanylboronic acid
2-Furylboronic acid [ACD/IUPAC Name]
2-Furylborsäure [German] [ACD/IUPAC Name]
Acide 2-furylboronique [French] [ACD/IUPAC Name]
Boronic acid, B-2-furanyl- [ACD/Index Name]
Furan-2-boronic acid
furan-2-ylboronic acid
More...

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

MFCD00799544 [DBID]
464910_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: 247.7±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 103.6±25.1 °C
Index of Refraction: 1.490
Molar Refractivity: 25.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 2.51
ACD/KOC (pH 5.5): 67.18
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 2.22
ACD/KOC (pH 7.4): 59.60
Polar Surface Area: 54 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 42.1±5.0 dyne/cm
Molar Volume: 89.1±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00021 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):  1.326e+004
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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]:  7.628E-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)         :   0.6943
   Biowin2 (Non-Linear Model)     :   0.8053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9519  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6863  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4039
   Biowin6 (MITI Non-Linear Model):   0.4148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  0.028 Pa (0.00021 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000107 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00386 
       Mackay model           :  0.0085 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.7800 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.147 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00618 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  443.1
      Log Koc:  2.646 

 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 = 0.118 (BCF = 1.313)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  7.63E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 8.119E+005  hours   (3.383E+004 days)
    Half-Life from Model Lake : 8.858E+006  hours   (3.691E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0167          6.3          1000       
   Water     34.3            360          1000       
   Soil      65.7            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 605 hr

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