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ChemSpider 2D Image | 4-Boronobenzaldehyde | C7H7BO3

4-Boronobenzaldehyde

  • Molecular FormulaC7H7BO3
  • Average mass149.940 Da
  • Monoisotopic mass150.048828 Da
  • ChemSpider ID513834

More details:

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

(4-Formylphenyl)boronic acid [ACD/IUPAC Name]
(4-Formylphenyl)borsäure [German] [ACD/IUPAC Name]
4-(Dihydroxyboryl)benzaldehyde
4-Boronobenzaldehyde
4-Formylbenzeneboronic acid
4-Formylphenylboronic acid
87199-17-5 [RN]
Acide (4-formylphényl)boronique [French] [ACD/IUPAC Name]
Boronic acid, (4-formylphenyl)-
Boronic acid, B-(4-formylphenyl)- [ACD/Index Name]
More...

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

MFCD00151823 [DBID]
431966_ALDRICH [DBID]
AF-399/25108026 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      24-37 Alfa Aesar B25199
      43 Alfa Aesar B25199
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B25199
      H317 Alfa Aesar B25199
      P280g-P262 Alfa Aesar B25199
      Warning Alfa Aesar B25199
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B25199

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

Density: 1.2±0.1 g/cm3
Boiling Point: 347.6±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 164.0±28.4 °C
Index of Refraction: 1.548
Molar Refractivity: 38.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.16
ACD/KOC (pH 5.5): 79.04
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.50
ACD/KOC (pH 7.4): 37.53
Polar Surface Area: 58 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 120.5±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-007  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  4743
       log Kow used: 1.41 (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]:  8.486E-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)         :   0.9608
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8901  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8280  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7103
   Biowin6 (MITI Non-Linear Model):   0.8055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5769
 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):  0.000248 Pa (1.86E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.304 
       Mackay model           :  0.492 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1470 E-12 cm3/molecule-sec
      Half-Life =     0.589 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.398 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.4
      Log Koc:  2.208 

 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 = 0.386 (BCF = 2.431)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  8.49E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 8.449E+007  hours   (3.52E+006 days)
    Half-Life from Model Lake : 9.217E+008  hours   (3.84E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.000268        14.1         1000       
   Water     30.3            360          1000       
   Soil      69.7            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 643 hr

Click to predict properties on the Chemicalize site


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