ChemSpider 2D Image | 2,4,5-Trimethylphenylboronic acid | C9H13BO2

2,4,5-Trimethylphenylboronic acid

  • Molecular FormulaC9H13BO2
  • Average mass164.009 Da
  • Monoisotopic mass164.100861 Da
  • ChemSpider ID4260209

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

(2,4,5-Trimethylphenyl)boronic acid [ACD/IUPAC Name]
(2,4,5-Trimethylphenyl)borsäure [German] [ACD/IUPAC Name]
2,4,5-Trimethylphenylboronic acid
352534-80-6 [RN]
Acide (2,4,5-triméthylphényl)boronique [French] [ACD/IUPAC Name]
B-(2,4,5-Trimethylphenyl)boronic acid
Boronic acid, B-(2,4,5-trimethylphenyl)- [ACD/Index Name]
MFCD03427049 [MDL number]
[352534-80-6] [RN]
2,4,5 - Trimethylphenylboronic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

542326_ALDRICH [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: 319.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.2±3.0 kJ/mol
Flash Point: 147.0±30.7 °C
Index of Refraction: 1.520
Molar Refractivity: 47.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.69
ACD/KOC (pH 5.5): 626.24
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.21
ACD/KOC (pH 7.4): 609.92
Polar Surface Area: 40 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 38.4±5.0 dyne/cm
Molar Volume: 155.2±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-007  (Modified Grain method)
    Subcooled liquid VP: 2.84E-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):  93.08
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74340 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]:  7.465E-010 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)         :   0.8335
   Biowin2 (Non-Linear Model)     :   0.9177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6122  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4055  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3650
   Biowin6 (MITI Non-Linear Model):   0.2597
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4701
 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):  0.000379 Pa (2.84E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00792 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.222 
       Mackay model           :  0.388 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9780 E-12 cm3/molecule-sec
      Half-Life =     0.630 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.305 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3618
      Log Koc:  3.558 

 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 = 1.868 (BCF = 73.77)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  7.47E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.004E+006  hours   (4.185E+004 days)
    Half-Life from Model Lake : 1.096E+007  hours   (4.565E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.00724         15.1         1000       
   Water     12              900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.582           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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