ChemSpider 2D Image | Talaglumetad | C11H16N2O5

Talaglumetad

  • Molecular FormulaC11H16N2O5
  • Average mass256.255 Da
  • Monoisotopic mass256.105927 Da
  • ChemSpider ID8032956

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2S,5R,6S)-2-(L-Alanylamino)bicyclo[3.1.0]hexan-2,6-dicarbonsäure [German] [ACD/IUPAC Name]
(1S,2S,5R,6S)-2-(L-Alanylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid [ACD/IUPAC Name]
2OXQ1Z504M
441765-98-6 [RN]
Acide (1S,2S,5R,6S)-2-(L-alanylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylique [French] [ACD/IUPAC Name]
Bicyclo[3.1.0]hexane-2,6-dicarboxylic acid, 2-[[(2S)-2-amino-1-oxopropyl]amino]-, (1S,2S,5R,6S)- [ACD/Index Name]
Talaglumetad [USAN]
(1S,2S,5R,6S)-2-(alanylamino)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
(1S,2S,5R,6S)-2-[[(2S)-2-amino-1-oxopropyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
(1S,2S,5R,6S)-2-[[(2S)-2-aminopropanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8539 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 546.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 90.3±6.0 kJ/mol
Flash Point: 284.2±30.1 °C
Index of Refraction: 1.602
Molar Refractivity: 59.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -1.83
ACD/LogD (pH 5.5): -4.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 130 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 73.2±5.0 dyne/cm
Molar Volume: 173.4±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) =  -1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.88E-012  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  9468
       log Kow used: -1.11 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.450E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.11  (KowWin est)
  Log Kaw used:  -17.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9510
   Biowin2 (Non-Linear Model)     :   0.9390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1202  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3444  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5661
   Biowin6 (MITI Non-Linear Model):   0.1682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1177
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.41E-006 Pa (1.06E-008 mm Hg)
  Log Koa (Koawin est  ): 16.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12 
       Octanol/air (Koa) model:  7.87E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.5470 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.947 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.11
      Log Koc:  1.533 

 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: -1.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.92E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.583E+016  hours   (6.597E+014 days)
    Half-Life from Model Lake : 1.727E+017  hours   (7.196E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.83e-010       5.89         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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