ChemSpider 2D Image | (3-T-BUTYL-5-METHYLPHENYL)BORONIC ACID | C11H17BO2

(3-T-BUTYL-5-METHYLPHENYL)BORONIC ACID

  • Molecular FormulaC11H17BO2
  • Average mass192.063 Da
  • Monoisotopic mass192.132156 Da
  • ChemSpider ID2053729

More details:

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

(3-(tert-Butyl)-5-methylphenyl)boronic acid
(3-T-BUTYL-5-METHYLPHENYL)BORONIC ACID
[3-Methyl-5-(2-methyl-2-propanyl)phenyl]boronic acid [ACD/IUPAC Name]
[3-Methyl-5-(2-methyl-2-propanyl)phenyl]borsäure [German] [ACD/IUPAC Name]
193905-93-0 [RN]
3-(tert-Butyl)-5-methylbenzeneboronic acid
3-tert-Butyl-5-methylphenylboronic acid
Acide [3-méthyl-5-(2-méthyl-2-propanyl)phényl]boronique [French] [ACD/IUPAC Name]
Boronic acid, B-[3-(1,1-dimethylethyl)-5-methylphenyl]- [ACD/Index Name]
MFCD03411938 [MDL number]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 322.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 148.9±30.7 °C
Index of Refraction: 1.509
Molar Refractivity: 56.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 231.83
ACD/KOC (pH 5.5): 1716.01
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 221.65
ACD/KOC (pH 7.4): 1640.66
Polar Surface Area: 40 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 36.6±5.0 dyne/cm
Molar Volume: 188.9±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-007  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  13.72
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17590 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]:  2.174E-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)         :   0.5268
   Biowin2 (Non-Linear Model)     :   0.2963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4878  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3487  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2757
   Biowin6 (MITI Non-Linear Model):   0.1308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3949
 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):  0.000171 Pa (1.28E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0176 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.388 
       Mackay model           :  0.584 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1323 E-12 cm3/molecule-sec
      Half-Life =     0.882 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.486 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9445
      Log Koc:  3.975 

 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 = 2.495 (BCF = 312.9)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.733E+005  hours   (1.555E+004 days)
    Half-Life from Model Lake : 4.073E+006  hours   (1.697E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.0252          21.2         1000       
   Water     10.9            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  3.66            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

Click to predict properties on the Chemicalize site


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