ChemSpider 2D Image | [(2R)-1-(L-Prolyl)-2-pyrrolidinyl]boronic acid | C9H17BN2O3

[(2R)-1-(L-Prolyl)-2-pyrrolidinyl]boronic acid

  • Molecular FormulaC9H17BN2O3
  • Average mass212.054 Da
  • Monoisotopic mass212.133224 Da
  • ChemSpider ID8373728

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

((R)-1-((S)-Pyrrolidine-2-carbonyl)pyrrolidin-2-yl)boronic acid
(2R)-N-[(2R)-2-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-N-[(5R)-5-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-L-PROLINAMIDE
[(2R)-1-(L-Prolyl)-2-pyrrolidinyl]boronic acid [ACD/IUPAC Name]
[(2R)-1-(L-Prolyl)-2-pyrrolidinyl]borsäure [German] [ACD/IUPAC Name]
150572-30-8 [RN]
Acide [(2R)-1-(L-prolyl)-2-pyrrolidinyl]boronique [French] [ACD/IUPAC Name]
Boronic acid, B-[(2R)-1-[(2S)-2-pyrrolidinylcarbonyl]-2-pyrrolidinyl]- [ACD/Index Name]
[(2R)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid
[(2R)-1-{[(2S)-pyrrolidin-2-yl]carbonyl}pyrrolidin-2-yl]boronic acid
[(2R)-1-L-prolylpyrrolidin-2-yl]boronic acid
More...
  • Miscellaneous

    • Chemical Class:

      An <element>N</element>-acylpyrrolidine obtained by formal condenstion of the carboxy group of <stereo>L</stereo>-proline and the secondary amino group of (<stereo>R</stereo>)-pyrrolidine-2-carboxylic acid. ChEBI CHEBI:41285
      An N-acylpyrrolidine obtained by formal condenstion of the carboxy group of L-proline and the secondary amino group of (R)-pyrrolidine-2-carboxylic acid. ChEBI CHEBI:41285
      An N-acylpyrrolidine obtained by formal condenstion of the carboxy group of L-proline and the secondary amino group of (R)-pyrrolidine-2-carboxylic; acid. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:41285

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 461.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.3±6.0 kJ/mol
Flash Point: 232.9±31.5 °C
Index of Refraction: 1.546
Molar Refractivity: 53.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.76
ACD/LogD (pH 5.5): -3.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 51.6±5.0 dyne/cm
Molar Volume: 169.8±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) =  0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-010  (Modified Grain method)
    Subcooled liquid VP: 1.17E-008 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):  1392
       log Kow used: 0.15 (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:
       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]:  5.993E-014 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)         :   1.0106
   Biowin2 (Non-Linear Model)     :   0.9781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7008  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7905  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3844
   Biowin6 (MITI Non-Linear Model):   0.1377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1957
 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):  1.56E-006 Pa (1.17E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.7569 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1390
      Log Koc:  3.143 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.423E+010  hours   (5.927E+008 days)
    Half-Life from Model Lake : 1.552E+011  hours   (6.466E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.67e-005       2.26         1000       
   Water     45.5            900          1000       
   Soil      54.4            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 985 hr

Click to predict properties on the Chemicalize site


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