ChemSpider 2D Image | [1-(tert-butoxycarbonyl)-1H-pyrrol-2-yl]boronic acid | C9H14BNO4

[1-(tert-butoxycarbonyl)-1H-pyrrol-2-yl]boronic acid

  • Molecular FormulaC9H14BNO4
  • Average mass211.023 Da
  • Monoisotopic mass211.101593 Da
  • ChemSpider ID2016073

More details:

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

(1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1H-pyrrol-2-yl)boronic acid [ACD/IUPAC Name]
(1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-1H-pyrrol-2-yl)borsäure [German] [ACD/IUPAC Name]
[1-(tert-butoxycarbonyl)-1H-pyrrol-2-yl]boronic acid
1H-Pyrrole-1-carboxylic acid, 2-borono-, 1-(1,1-dimethylethyl) ester
1H-Pyrrole-1-carboxylic acid, 2-borono-, 1,1-dimethylethyl ester [ACD/Index Name]
2-Borono-1H-pyrrole-1-carboxylic acid 1-(1,1-dimethylethyl) ester
Acide (1-{[(2-méthyl-2-propanyl)oxy]carbonyl}-1H-pyrrol-2-yl)boronique [French] [ACD/IUPAC Name]
(1-(tert-Butoxycarbonyl)-1H-pyrrol-2-yl)boronic acid
(1-(tert-Butoxycarbonyl)pyrrole-2-yl)boronic acid
(1-boc-1h-pyrrol-2-yl)boronic acid

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

15047_FLUKA [DBID]
MFCD01318939 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Off-White Powder Novochemy [NC-00216]
    • Safety:

      20/21/36/37/39 Novochemy [NC-00216]
      26-37-60 Alfa Aesar H53078
      36/37/38 Alfa Aesar H53078
      36/37/38 Novochemy [NC-00216]
      GHS07; GHS09 Novochemy [NC-00216]
      H302, H315, H319, H335. ChemBridge 3200962
      H315-H319-H335 Alfa Aesar H53078
      H332; H403 Novochemy [NC-00216]
      Irritant/Moisture Sensitive/Store under Argon/Store at -20??C SynQuest 61346
      Irritant/Moisture Sensitive/Store under Argon/Store at -20?C SynQuest 8H60-1-W5
      Irritant/Moisture Sensitive/Store under Argon/Store at -20°C SynQuest 61346, 8H60-1-W5
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H53078
      P301+P310; P337+P313 Novochemy [NC-00216]
      REFRIGERATE Matrix Scientific 006553
      Warning ChemBridge 3200962
      Warning Alfa Aesar H53078
      Warning Novochemy [NC-00216]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H53078
      Xn Novochemy [NC-00216]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 361.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 172.4±30.7 °C
Index of Refraction: 1.495
Molar Refractivity: 54.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.76
ACD/KOC (pH 5.5): 177.75
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.01
ACD/KOC (pH 7.4): 164.00
Polar Surface Area: 72 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 38.2±7.0 dyne/cm
Molar Volume: 185.8±7.0 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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-008  (Modified Grain method)
    Subcooled liquid VP: 3.98E-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):  1167
       log Kow used: 1.78 (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:

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.448E-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)         :   0.4632
   Biowin2 (Non-Linear Model)     :   0.1530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5207  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3898  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1778
   Biowin6 (MITI Non-Linear Model):   0.0602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0232
 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):  5.31E-005 Pa (3.98E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0565 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.671 
       Mackay model           :  0.819 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.7818 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.159 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.745 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1108
      Log Koc:  3.045 

 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 = 0.668 (BCF = 4.652)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.45E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.319E+008  hours   (5.496E+006 days)
    Half-Life from Model Lake : 1.439E+009  hours   (5.996E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.000227        2.32         1000       
   Water     27.3            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.31e+003 hr


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