ChemSpider 2D Image | 2-Aminoethoxydiphenylborane | C14H16BNO

2-Aminoethoxydiphenylborane

  • Molecular FormulaC14H16BNO
  • Average mass225.094 Da
  • Monoisotopic mass225.132492 Da
  • ChemSpider ID1540

More details:






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

208-366-5 [EINECS]
2-aminoethoxydiphenyl borate
2-Aminoethoxydiphenylborane
2-AMINOETHOXYDIPHENYLBORATE
2-Aminoethyl diphenyl borate [ACD/IUPAC Name]
2-Aminoethyl diphenylborinate [ACD/IUPAC Name]
2-Aminoethyl-diphenylborinat [German] [ACD/IUPAC Name]
2-Aminoethyldiphenylborinate
524-95-8 [RN]
Borinic acid, B,B-diphenyl-, 2-aminoethyl ester [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

E4ES684O93 [DBID]
MFCD00014823 [DBID]
NSC 17107 [DBID]
42810_FLUKA [DBID]
AIDS097103 [DBID]
AIDS-097103 [DBID]
BRN 2942273 [DBID]
D9754_SIGMA [DBID]
ED6150000 [DBID]
NCGC00025055-01 [DBID]
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  • References
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-36/37/38 Alfa Aesar A16606
      26-36/37 Alfa Aesar A16606
      H302-H315-H319-H335 Alfa Aesar A16606
      Harmful/Irritant/Moisture Sensitive/Light Sensitive/Store under Argon/Store at -20?C SynQuest 8660-1-98
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A16606
      Warning Alfa Aesar A16606
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A16606
    • Chemical Class:

      An organoboron compound that is diphenylborane in which the borane hydrogen is replaced by a 2-aminoethoxy group. ChEBI CHEBI:131184, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:131184
    • Therapeutical Effect:

      Ca release inhibitor, angiogensin II inhibitor Microsource [01505159]
      intracellular modulator of IP3 Ca release Microsource [01505120]
    • Compound Source:

      synthetic Microsource [01505120]
      synthetic; 2APB Microsource [01505159]
    • Bio Activity:

      <p>2-APB is a membrane permeable IP<sub>3</sub> (inositol 1,4,5-trisphosphate) receptor antagonist (IC<sub>50</sub> = 42&micro;M) and store-operated Ca<sup>2+</sup> channel (SOC) antagonist.</p> <p><br />2-APB also blocks SERCA (IC<sub>50</sub> = 91&micro;M) and modulates some TRP channels (inhibits TRPC1, TRPC3 and TRPC5, activates TRPV1, TRPV2 and TRPV3 and shows dual activity on TRPM7 channels).</p> <p><br />2-APB is an effector of store-operated Ca<sup>2+</sup> entry (SOCE) which potentiates store-operated Ca<sup>2+</sup> entry at 1-5 &micro;M and inhibits it at >30 &micro;M.</p> <p><br />2-APB has also been shown to increase excitability in pyramidal neurons.</p> Hello Bio [HB1208]
      A functional and membrane permeable D-myo-inositol 1,4,5-trisphosphate (IP3) receptor antagonist (IC50 = 42 ?M). Stimulates store-operated calcium (SOC) release at low concentrations (< 10 ?M) and inh ibits it at higher concentrations (up to 50 ?M). Increases STIM-Orai channel conductance and limits ion selectivity. Modulator of TRP channels; blocks TRPC1, TRPC3, TRPC5, TRPC6, TRPV6, TRPM3, TRPM7, TRPM8 and TRPP2 and at higher concentrations stimulates TRPV1, TRPV2 and TRPV3. Also blocks specific gap channel subtypes. Tocris Bioscience 1224
      A functional and membrane permeable D-myo-inositol 1,4,5-trisphosphate (IP3) receptor antagonist (IC50 = 42 ?M). Stimulates store-operated calcium (SOC) release at low concentrations (< 10 ?M) and inhibits it at higher concentrations (up to 50 ?M). Increases STIM-Orai channel conductance and limits ion selectivity. Modulator of TRP channels; blocks TRPC1, TRPC3, TRPC5, TRPC6, TRPV6, TRPM3, TRPM7, TRPM8 and TRPP2 and at higher concentrations stimulates TRPV1, TRPV2 and TRPV3. Also blocks specific gap channel subtypes. Tocris Bioscience 1224
      A functional and membrane permeable D-myo-inositol 1,4,5-trisphosphate (IP3) receptor antagonist (IC50 = 42 muM). Stimulates store-operated calcium (SOC) release at low concentrations (< 10 muM) and inhibits it at higher concentrations (up to 50 muM). Increases STIM-Orai channel conductance and limits ion selectivity. Modulator of TRP channels; blocks TRPC1, TRPC3, TRPC5, TRPC6, TRPV6, TRPM3, TRPM7, TRPM8 and TRPP2 and at higher concentrations stimulates TRPV1, TRPV2 and TRPV3. Also blocks specific gap channel subtypes. Tocris Bioscience 1224
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB1208]
      Calcium Channels Tocris Bioscience 1224
      Ion Channels Tocris Bioscience 1224
      Ion channels/Ligand-gated ion channel/IP<sub>3</sub> Hello Bio [HB1208]
      IP<sub>3</sub> receptor and store-operated channels (SOC) channel antagonist Hello Bio [HB1208]
      IP3 receptor antagonist. Also TRP channel modulator Tocris Bioscience 1224
      IP3 Receptors Tocris Bioscience 1224

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

Density: 1.0±0.1 g/cm3
Boiling Point: 325.3±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 150.6±25.7 °C
Index of Refraction: 1.560
Molar Refractivity: 69.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.51
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 19.04
ACD/KOC (pH 7.4): 179.32
Polar Surface Area: 35 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 40.1±5.0 dyne/cm
Molar Volume: 215.3±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-006  (Modified Grain method)
    MP  (exp database):  192-194 deg C
    Subcooled liquid VP: 0.000286 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):  5646
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2134.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.660E-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)         :   1.0504
   Biowin2 (Non-Linear Model)     :   0.9892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7702  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2568
   Biowin6 (MITI Non-Linear Model):   0.1000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5474
 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):  0.0381 Pa (0.000286 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00283 
       Mackay model           :  0.00625 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.3092 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.060 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00454 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.412E+004
      Log Koc:  4.974 

 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 = 0.892 (BCF = 7.802)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.303E+006  hours   (1.376E+005 days)
    Half-Life from Model Lake : 3.603E+007  hours   (1.501E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       0.00515         4.12         1000       
   Water     22.2            360          1000       
   Soil      77.8            720          1000       
   Sediment  0.0846          3.24e+003    0          
     Persistence Time: 711 hr




                    

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