ChemSpider 2D Image | 3,4-Dimethoxyphenylboronic acid | C8H11BO4

3,4-Dimethoxyphenylboronic acid

  • Molecular FormulaC8H11BO4
  • Average mass181.982 Da
  • Monoisotopic mass182.075043 Da
  • ChemSpider ID2016446

More details:

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

(3,4-Dimethoxyphenyl)boronic acid [ACD/IUPAC Name]
(3,4-Dimethoxyphenyl)borsäure [German] [ACD/IUPAC Name]
122775-35-3 [RN]
3,4-Dimethoxyphenylboronic acid
Acide (3,4-diméthoxyphényl)boronique [French] [ACD/IUPAC Name]
Boronic acid, B-(3,4-dimethoxyphenyl)- [ACD/Index Name]
MFCD01074574 [MDL number]
(3,4-dimethoxyphenyl)boranediol
(3,4-dimethoxyphenyl)boronic acid - boric acid
27973-29-1 [RN]
More...

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

480118_ALDRICH [DBID]
BB-2103 [DBID]
CCRIS 4693 [DBID]
Jsp001531 [DBID]
PubChem Substance ID 24871548 [DBID]
PubChem1826 [DBID]
SBB048071 [DBID]
TL8000609 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B24240
      36/37/38 Alfa Aesar B24240
      H302, H315, H319, H335. ChemBridge 4200604
      H315-H319-H335 Alfa Aesar B24240
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B24240
      Warning ChemBridge 4200604
      Warning Alfa Aesar B24240
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B24240

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

Density: 1.2±0.1 g/cm3
Boiling Point: 336.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 157.4±30.7 °C
Index of Refraction: 1.518
Molar Refractivity: 46.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.62
ACD/KOC (pH 5.5): 104.03
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.27
ACD/KOC (pH 7.4): 96.08
Polar Surface Area: 59 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 43.0±5.0 dyne/cm
Molar Volume: 151.9±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-007  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  3877
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8815e+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]:  6.485E-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)         :   0.9247
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6808  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5867
   Biowin6 (MITI Non-Linear Model):   0.5785
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7467
 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):  0.00016 Pa (1.2E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.404 
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5404 E-12 cm3/molecule-sec
      Half-Life =     0.521 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  422.7
      Log Koc:  2.626 

 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 = 0.330 (BCF = 2.139)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.218E+008  hours   (5.075E+006 days)
    Half-Life from Model Lake : 1.329E+009  hours   (5.536E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.000138        12.5         1000       
   Water     35.8            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

Click to predict properties on the Chemicalize site


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