ChemSpider 2D Image | thiophene-2-boronic acid pinacol ester | C10H15BO2S

thiophene-2-boronic acid pinacol ester

  • Molecular FormulaC10H15BO2S
  • Average mass210.101 Da
  • Monoisotopic mass210.088577 Da
  • ChemSpider ID8878969

More details:

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

1,3,2-Dioxaborolane, 4,4,5,5-tetramethyl-2-(2-thienyl)- [ACD/Index Name]
193978-23-3 [RN]
2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene
4,4,5,5-Tetramethyl-2-(2-thienyl)-1,3,2-dioxaborolan [German] [ACD/IUPAC Name]
4,4,5,5-Tetramethyl-2-(2-thienyl)-1,3,2-dioxaborolane [ACD/IUPAC Name]
4,4,5,5-Tétraméthyl-2-(2-thiényl)-1,3,2-dioxaborolane [French] [ACD/IUPAC Name]
4,4,5,5-Tetramethyl-2-(thiophen-2-yl)-1,3,2-dioxaborolane
MFCD05663878 [MDL number]
T5SJ B- BT5OBOTJ D1 D1 E1 E1 [WLN]
thiophene-2-boronic acid pinacol ester
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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: 286.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 127.1±19.8 °C
Index of Refraction: 1.501
Molar Refractivity: 57.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#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: 47 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 32.6±5.0 dyne/cm
Molar Volume: 195.4±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00585  (Modified Grain method)
    Subcooled liquid VP: 0.0135 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):  724.5
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7231.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.232E-006 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)         :   0.2797
   Biowin2 (Non-Linear Model)     :   0.0316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3106  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2377  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2486
   Biowin6 (MITI Non-Linear Model):   0.0908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4370
 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):  1.8 Pa (0.0135 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-005 
       Mackay model           :  0.000133 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.4340 E-12 cm3/molecule-sec
      Half-Life =     0.935 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.225 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.68E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.094E+004
      Log Koc:  4.039 

 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 = 0.859 (BCF = 7.224)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-006 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      381.7  hours   (15.9 days)
    Half-Life from Model Lake :       4285  hours   (178.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.39  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.05            22.5         1000       
   Water     30.4            900          1000       
   Soil      68.4            1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 813 hr

Click to predict properties on the Chemicalize site


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