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ChemSpider 2D Image | (5-Formyl-2-furyl)boronic acid | C5H5BO4

(5-Formyl-2-furyl)boronic acid

  • Molecular FormulaC5H5BO4
  • Average mass139.902 Da
  • Monoisotopic mass140.028091 Da
  • ChemSpider ID2016107

More details:






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

(5-Formyl-2-furyl)boronic acid [ACD/IUPAC Name]
(5-Formyl-2-furyl)borsäure [German] [ACD/IUPAC Name]
5-Formyl-2-furanylboronic acid
Acide (5-formyl-2-furyl)boronique [French] [ACD/IUPAC Name]
Boronic acid, B-(5-formyl-2-furanyl)- [ACD/Index Name]
(5-FORMYL-2-FURANYL)BORONIC ACID
(5-formylfuran-2-yl)boronic acid
27239-70-0 [RN]
27329-70-0 [RN]
2-Formylfuran-5-boronic acid
More...

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

512346_ALDRICH [DBID]
AI-372/25005759 [DBID]
BR-25695 [DBID]
MFCD01114696 [DBID]
TL8007120 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 379.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 183.2±30.7 °C
Index of Refraction: 1.511
Molar Refractivity: 30.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.10
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.09
ACD/KOC (pH 5.5): 36.76
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.68
Polar Surface Area: 71 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 50.9±5.0 dyne/cm
Molar Volume: 102.6±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) =  0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.96E-007  (Modified Grain method)
    Subcooled liquid VP: 7.58E-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):  2.943e+004
       log Kow used: 0.53 (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:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.230E-012 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)         :   0.9656
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9123  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8425  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7238
   Biowin6 (MITI Non-Linear Model):   0.8132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7678
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00101 Pa (7.58E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00297 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0968 
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.7006 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.405 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.49
      Log Koc:  1.942 

 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: 0.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.23E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.112E+008  hours   (4.632E+006 days)
    Half-Life from Model Lake : 1.213E+009  hours   (5.053E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000161        6.81         1000       
   Water     37.3            360          1000       
   Soil      62.6            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 590 hr




                    

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