ChemSpider 2D Image | Thianaphthene-2-boronic acid | C8H7BO2S

Thianaphthene-2-boronic acid

  • Molecular FormulaC8H7BO2S
  • Average mass178.016 Da
  • Monoisotopic mass178.025986 Da
  • ChemSpider ID2269

More details:






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

1-Benzothiophen-2-ylboronic acid [ACD/IUPAC Name]
1-Benzothiophen-2-ylborsäure [German] [ACD/IUPAC Name]
1-Benzothiophene-2-boronic acid
98437-23-1 [RN]
Acide 1-benzothiophén-2-ylboronique [French] [ACD/IUPAC Name]
benzo(b)thiophene-2-boronic acid
benzo(b)thiophene-2-ylboronic acid
Benzo[b]thien-2-ylboronic acid
Benzo[b]thiophene-2-boronic acid
Benzothiophen-2-ylboronic acid
More...

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

MFCD01075674 [DBID]
04092_FLUKA [DBID]
499978_ALDRICH [DBID]
BB-2027 [DBID]
BENZOTHIOPHENE-2-BORONIC ACID[98437-23-1] [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-00425]
    • Safety:

      20/21/22 Novochemy [NC-00425]
      20/21/36/37/39 Novochemy [NC-00425]
      26-37-60 Alfa Aesar B22835
      36/37/38 Alfa Aesar B22835
      GHS07; GHS09 Novochemy [NC-00425]
      H302, H315, H319, H335. ChemBridge 4201819
      H304; H332; H403 Novochemy [NC-00425]
      H315-H319-H335 Alfa Aesar B22835
      Irritant SynQuest 69487, 6H60-1-W5
      IRRITANT, REFRIGERATE Matrix Scientific 003964
      Irritant/Store under Argon/Store at -20?C SynQuest 6H60-1-W5
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B22835
      P332+P313; P305+P351+P338 Novochemy [NC-00425]
      R22 Novochemy [NC-00425]
      Warning ChemBridge 4201819
      Warning Alfa Aesar B22835
      Warning Novochemy [NC-00425]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B22835
      Xi Abblis Chemicals AB1004340

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

Density: 1.4±0.1 g/cm3
Boiling Point: 390.2±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 189.8±25.7 °C
Index of Refraction: 1.669
Molar Refractivity: 49.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 62.33
ACD/KOC (pH 5.5): 664.25
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 17.97
ACD/KOC (pH 7.4): 191.54
Polar Surface Area: 69 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 131.3±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.64E-009  (Modified Grain method)
    Subcooled liquid VP: 1.57E-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):  284.4
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3449e+005 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]:  7.116E-012 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)         :   0.6628
   Biowin2 (Non-Linear Model)     :   0.6180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8058  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5909  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2236
   Biowin6 (MITI Non-Linear Model):   0.1179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3589
 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):  2.09E-005 Pa (1.57E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.143 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.838 
       Mackay model           :  0.92 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2800 E-12 cm3/molecule-sec
      Half-Life =     0.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.239 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.879 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4920
      Log Koc:  3.692 

 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 = 1.371 (BCF = 23.48)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  7.12E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.098E+008  hours   (4.574E+006 days)
    Half-Life from Model Lake : 1.198E+009  hours   (4.99E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       0.000912        8.48         1000       
   Water     17.8            360          1000       
   Soil      82              720          1000       
   Sediment  0.17            3.24e+003    0          
     Persistence Time: 763 hr




                    

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