ChemSpider 2D Image | (2R,3R)-APDC | C6H10N2O4

(2R,3R)-APDC

  • Molecular FormulaC6H10N2O4
  • Average mass174.155 Da
  • Monoisotopic mass174.064056 Da
  • ChemSpider ID4470525
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R,3R)-APDC
(2R,4R)-4-Amino-2,4-pyrrolidindicarbonsäure [German] [ACD/IUPAC Name]
(2R,4R)-4-Amino-2,4-pyrrolidinedicarboxylic acid [ACD/IUPAC Name]
(2R,4R)-4-aminopyrrolidine-2,4-dicarboxylic acid
2,4-Pyrrolidinedicarboxylic acid, 4-amino-, (2R,4R)- [ACD/Index Name]
Acide (2R,4R)-4-amino-2,4-pyrrolidinedicarboxylique [French] [ACD/IUPAC Name]
(2R,3R)-APDC
(2R,4R)-4-Aminopyrrolidine-2,4-dicarboxylate
(2R,4R)-4-aminopyrrolidine-2,4-dicarboxylicacid
(2R,4R)-APDC
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      Sold with the permission of Eli Lilly and Company Tocris Bioscience 1208
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 1208
      A highly selective and relatively potent group II metabotropic glutamate receptor agonist. EC50 values are 0.4, 0.4, > 100, > 100, > 300 and > 300 ?M for human mGlu2, mGlu3, mGlu1, mGlu5, mGlu4 and mG lu7 receptors respectively. Centrally active following systemic administration in vivo. Also available as part of the Group II mGlu Receptor Tocriset™. Tocris Bioscience 1208
      A highly selective and relatively potent group II metabotropic glutamate receptor agonist. EC50 values are 0.4, 0.4, > 100, > 100, > 300 and > 300 ?M for human mGlu2, mGlu3, mGlu1, mGlu5, mGlu4 and mGlu7 receptors respectively. Centrally active following systemic administration in vivo. Also available as part of the Group II mGlu Receptor Tocriset?. Tocris Bioscience 1208
      A highly selective and relatively potent group II metabotropic glutamate receptor agonist. EC50 values are 0.4, 0.4, > 100, > 100, > 300 and > 300 muM for human mGlu2, mGlu3, mGlu1, mGlu5, mGlu4 and mGlu7 receptors respectively. Centrally active following systemic administration in vivo. Also available as part of the Group II mGlu Receptor Tocriset?. Tocris Bioscience 1208
      Glutamate (Metabotropic) Group II Receptors Tocris Bioscience 1208
      Glutamate (Metabotropic) Receptors Tocris Bioscience 1208
      Highly selective group II agonist Tocris Bioscience 1208

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

Density: 1.5±0.1 g/cm3
Boiling Point: 377.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 68.6±6.0 kJ/mol
Flash Point: 181.9±27.9 °C
Index of Refraction: 1.564
Molar Refractivity: 37.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -1.30
ACD/LogD (pH 5.5): -3.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 73.4±3.0 dyne/cm
Molar Volume: 115.2±3.0 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) =  -5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.44E-009  (Modified Grain method)
    Subcooled liquid VP: 7.08E-006 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):  1e+006
       log Kow used: -5.06 (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 :   2.93E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.705E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.06  (KowWin est)
  Log Kaw used:  -14.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9337
   Biowin2 (Non-Linear Model)     :   0.9104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3803  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3007  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7424
   Biowin6 (MITI Non-Linear Model):   0.4852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0294
 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):  0.000944 Pa (7.08E-006 mm Hg)
  Log Koa (Koawin est  ): 9.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00318 
       Octanol/air (Koa) model:  0.00179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.103 
       Mackay model           :  0.203 
       Octanol/air (Koa) model:  0.125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.4341 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.241 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.13
      Log Koc:  1.400 

 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: -5.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.637E+013  hours   (1.099E+012 days)
    Half-Life from Model Lake : 2.877E+014  hours   (1.199E+013 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       1.31e-009       2.48         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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