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ChemSpider 2D Image | Thienylboronic acid | C4H5BO2S

Thienylboronic acid

  • Molecular FormulaC4H5BO2S
  • Average mass127.957 Da
  • Monoisotopic mass128.010330 Da
  • ChemSpider ID2015722

More details:






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

2-Thienylboronic acid [ACD/IUPAC Name]
2-Thienylboronsäure [German]
2-Thienylborsäure [German] [ACD/IUPAC Name]
2-Thiopheneboronic acid
Acide 2-thiénylboronique
Acide 2-thiénylboronique [French] [ACD/IUPAC Name]
Boronic acid, B-2-thienyl- [ACD/Index Name]
Thienylboronic acid
Thiophen-2-ylboronic acid
(thiophen-2-yl)boronic acid
More...

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

436836_ALDRICH [DBID]
E4 [DBID]
MFCD00151850 [DBID]
MFCD03093956 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-14191]
    • Safety:

      20/21/22 Novochemy [NC-14191]
      20/21/36/37/39 Novochemy [NC-14191]
      26-37 Alfa Aesar B23071
      36/37/38 Alfa Aesar B23071
      GHS07; GHS09 Novochemy [NC-14191]
      H302+H312+H332 W&J PharmaChem, Inc. [201274]
      H315-H319-H335 Alfa Aesar B23071
      H332; H403 Novochemy [NC-14191]
      Harmful/Irritant/Keep Cold SynQuest 69481, 6H60-1-V4
      IRRITANT, STORE IN FREEZER Matrix Scientific 001426
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B23071
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. [201274]
      P332+P313; P305+P351+P338 Novochemy [NC-14191]
      Warning Alfa Aesar B23071
      Warning Novochemy [NC-14191]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B23071
      Xn Abblis Chemicals AB1001875
      Xn Novochemy [NC-14191]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 287.9±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 127.9±25.1 °C
Index of Refraction: 1.562
Molar Refractivity: 31.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 5.19
ACD/KOC (pH 5.5): 113.02
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.73
ACD/KOC (pH 7.4): 103.18
Polar Surface Area: 69 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 96.9±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-006  (Modified Grain method)
    Subcooled liquid VP: 2.39E-005 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):  4778
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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]:  1.455E-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)         :   0.6866
   Biowin2 (Non-Linear Model)     :   0.7671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9164  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3561
   Biowin6 (MITI Non-Linear Model):   0.3084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  0.00319 Pa (2.39E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000941 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0329 
       Mackay model           :  0.07 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8100 E-12 cm3/molecule-sec
      Half-Life =     1.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.084 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0515 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  443.1
      Log Koc:  2.646 

 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 = 0.465 (BCF = 2.919)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.551E+006  hours   (1.896E+005 days)
    Half-Life from Model Lake : 4.965E+007  hours   (2.069E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.00315         26.2         1000       
   Water     29              360          1000       
   Soil      70.9            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 653 hr




                    

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