ChemSpider 2D Image | 3,5-di-tert-butylphenylboronic acid | C14H23BO2

3,5-di-tert-butylphenylboronic acid

  • Molecular FormulaC14H23BO2
  • Average mass234.142 Da
  • Monoisotopic mass234.179108 Da
  • ChemSpider ID9645160

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

(3,5-Di-tert-butylphenyl)boronic acid
[3,5-Bis(2-methyl-2-propanyl)phenyl]boronic acid [ACD/IUPAC Name]
[3,5-Bis(2-methyl-2-propanyl)phenyl]borsäure [German] [ACD/IUPAC Name]
197223-39-5 [RN]
3,5-di-tert-butylphenylboronic acid
Acide [3,5-bis(2-méthyl-2-propanyl)phényl]boronique [French] [ACD/IUPAC Name]
Boronic acid, B-[3,5-bis(1,1-dimethylethyl)phenyl]- [ACD/Index Name]
(3,5-di-tert-butylphenyl) boronic acid
(3,5-ditert-butylphenyl)boronic acid
(3,5-DI-TERT-BUTYLPHENYL)BORONICACID
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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: 1.0±0.1 g/cm3
    Boiling Point: 333.1±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.8±3.0 kJ/mol
    Flash Point: 155.2±30.7 °C
    Index of Refraction: 1.502
    Molar Refractivity: 70.3±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.97
    ACD/LogD (pH 5.5): 4.50
    ACD/BCF (pH 5.5): 1560.43
    ACD/KOC (pH 5.5): 6718.17
    ACD/LogD (pH 7.4): 4.49
    ACD/BCF (pH 7.4): 1493.28
    ACD/KOC (pH 7.4): 6429.09
    Polar Surface Area: 40 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 35.3±5.0 dyne/cm
    Molar Volume: 238.4±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-008  (Modified Grain method)
    Subcooled liquid VP: 2.56E-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):  0.5671
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1292.4 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]:  9.562E-009 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)         :   0.2682
   Biowin2 (Non-Linear Model)     :   0.0227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2575  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2030  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1779
   Biowin6 (MITI Non-Linear Model):   0.0493
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5961
 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):  3.41E-005 Pa (2.56E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0879 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.76 
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7478 E-12 cm3/molecule-sec
      Half-Life =     0.995 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.818 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.162E+004
      Log Koc:  4.619 

 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 = 3.544 (BCF = 3501)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  9.56E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  9.37E+004  hours   (3904 days)
    Half-Life from Model Lake : 1.022E+006  hours   (4.26E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.114           23.9         1000       
   Water     5.85            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  38.1            8.1e+003     0          
     Persistence Time: 2.48e+003 hr

    Click to predict properties on the Chemicalize site


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