ChemSpider 2D Image | Talabostat | C9H19BN2O3

Talabostat

  • Molecular FormulaC9H19BN2O3
  • Average mass214.070 Da
  • Monoisotopic mass214.148880 Da
  • ChemSpider ID5293769

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

((R)-1-(L-valyl)pyrrolidin-2-yl)boronic acid
[(2R)-1-(L-Valyl)-2-pyrrolidinyl]boronic acid [ACD/IUPAC Name]
[(2R)-1-(L-Valyl)-2-pyrrolidinyl]borsäure [German] [ACD/IUPAC Name]
[(2R)-1-(L-valyl)pyrrolidin-2-yl]boronic acid
[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid
149682-77-9 [RN]
Acide [(2R)-1-(L-valyl)-2-pyrrolidinyl]boronique [French] [ACD/IUPAC Name]
Boronic acid, B-[(2R)-1-[(2S)-2-amino-3-methyl-1-oxobutyl]-2-pyrrolidinyl]- [ACD/Index Name]
KZ1O2SH88Z
Talabostat [USAN]
More...

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

8566 [DBID]
PT-100 [Portuguese] [DBID]
PT-100 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 421.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±6.0 kJ/mol
    Flash Point: 208.7±31.5 °C
    Index of Refraction: 1.514
    Molar Refractivity: 55.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.01
    ACD/LogD (pH 5.5): -2.75
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.32
    Polar Surface Area: 87 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 46.6±5.0 dyne/cm
    Molar Volume: 185.3±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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-009  (Modified Grain method)
    Subcooled liquid VP: 4.09E-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):  1198
       log Kow used: 0.21 (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]:  3.362E-013 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)         :   1.0096
   Biowin2 (Non-Linear Model)     :   0.9775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6963  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7876  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2063
   Biowin6 (MITI Non-Linear Model):   0.0670
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3659
 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):  5.45E-006 Pa (4.09E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.55 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.0396 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.710 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1360
      Log Koc:  3.134 

 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: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 2.548E+009  hours   (1.062E+008 days)
    Half-Life from Model Lake : 2.779E+010  hours   (1.158E+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       0.000122        3.42         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 987 hr

    Click to predict properties on the Chemicalize site


    Advertisement