ChemSpider 2D Image | 1-(1,1-Dimethylethyl) 3-boronobenzoate | C11H15BO4

1-(1,1-Dimethylethyl) 3-boronobenzoate

  • Molecular FormulaC11H15BO4
  • Average mass222.045 Da
  • Monoisotopic mass222.106339 Da
  • ChemSpider ID2053720

More details:

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

(3-{[(2-Methyl-2-propanyl)oxy]carbonyl}phenyl)boronic acid [ACD/IUPAC Name]
(3-{[(2-Methyl-2-propanyl)oxy]carbonyl}phenyl)borsäure [German] [ACD/IUPAC Name]
[3-(tert-Butoxycarbonyl)phenyl]boronic acid
1-(1,1-Dimethylethyl) 3-boronobenzoate
220210-56-0 [RN]
3-(t-Butoxycarbonyl)phenylboronic acid
3-tert-butoxycarbonylphenylboronic acid
Acide (3-{[(2-méthyl-2-propanyl)oxy]carbonyl}phényl)boronique [French] [ACD/IUPAC Name]
Benzoic acid, 3-borono-, 1,1-dimethylethyl ester [ACD/Index Name]
(3-(tert-butoxycarbonyl)phenyl)boronic acid
More...

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

CCRIS 4693 [DBID]
MFCD01630855 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 375.0±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 180.6±28.4 °C
Index of Refraction: 1.517
Molar Refractivity: 58.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.51
ACD/KOC (pH 5.5): 647.37
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 40.61
ACD/KOC (pH 7.4): 441.71
Polar Surface Area: 67 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 42.5±5.0 dyne/cm
Molar Volume: 192.7±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-008  (Modified Grain method)
    Subcooled liquid VP: 2.09E-007 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: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4214e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.659E-011 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)         :   0.6321
   Biowin2 (Non-Linear Model)     :   0.9013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6366  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6029  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4970
   Biowin6 (MITI Non-Linear Model):   0.3774
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0533
 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):  2.79E-005 Pa (2.09E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.795 
       Mackay model           :  0.896 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5593 E-12 cm3/molecule-sec
      Half-Life =     4.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.151 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.846 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1558
      Log Koc:  3.193 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.440E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.525  years  
  Kb Half-Life at pH 7:      15.247  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.526 (BCF = 33.54)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.385E+007  hours   (9.936E+005 days)
    Half-Life from Model Lake : 2.601E+008  hours   (1.084E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.00157         100          1000       
   Water     13.3            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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