ChemSpider 2D Image | 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid | C14H19BO4

4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

  • Molecular FormulaC14H19BO4
  • Average mass262.109 Da
  • Monoisotopic mass262.137634 Da
  • ChemSpider ID10666406

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

4-Methyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)benzoic acid
4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoesäure [German] [ACD/IUPAC Name]
4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid [ACD/IUPAC Name]
515131-35-8 [RN]
Acide 4-méthyl-3-(4,4,5,5-tétraméthyl-1,3,2-dioxaborolan-2-yl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- [ACD/Index Name]
T5OBOTJ BR B1 EVQ& D1 D1 E1 E1 [WLN]
(5-Carboxy-2-methyl)phenyl-4-boronic acid pinacol ester
[515131-35-8] [RN]
3-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 416.1±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 205.4±26.8 °C
Index of Refraction: 1.520
Molar Refractivity: 70.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 56 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 39.6±5.0 dyne/cm
Molar Volume: 231.5±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-006  (Modified Grain method)
    Subcooled liquid VP: 5.35E-005 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):  114.2
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  767.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.190E-008 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)         :   0.4864
   Biowin2 (Non-Linear Model)     :   0.2386
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2087  (months      )
   Biowin4 (Primary Survey Model) :   3.1019  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5123
   Biowin6 (MITI Non-Linear Model):   0.2586
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5432
 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):  0.00713 Pa (5.35E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000421 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.015 
       Mackay model           :  0.0325 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4448 E-12 cm3/molecule-sec
      Half-Life =     2.406 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.877 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2921
      Log Koc:  3.466 

 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: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-008 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 7.966E+004  hours   (3319 days)
    Half-Life from Model Lake : 8.692E+005  hours   (3.622E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.53  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.0626          57.7         1000       
   Water     13.6            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.151           1.3e+004     0          
     Persistence Time: 2.36e+003 hr

Click to predict properties on the Chemicalize site


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