ChemSpider 2D Image | AIDA | C11H11NO4

AIDA

  • Molecular FormulaC11H11NO4
  • Average mass221.209 Da
  • Monoisotopic mass221.068802 Da
  • ChemSpider ID1987

More details:

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

168560-79-0 [RN]
1-Amino-1,5-indandicarbonsäure [German] [ACD/IUPAC Name]
1-Amino-1,5-indanedicarboxylic acid [ACD/IUPAC Name]
1-amino-2,3-dihydro-1H-indene-1,5-dicarboxylic acid
1-Aminoindan-1, 5-dicarboxylic acid
1-aminoindan-1,5-dicarboxylic acid
1-Aminoindane-1,5-dicarboxylic acid
1H-Indene-1,5-dicarboxylic acid, 1-amino-2,3-dihydro- [ACD/Index Name]
Acide 1-amino-1,5-indanedicarboxylique [French] [ACD/IUPAC Name]
AIDA
More...

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

UPF 523 [DBID]
A254_SIGMA [DBID]
EU-0100119 [DBID]
GNF-PF-1401 [DBID]
GNF-Pf-1401|UPF 523|UPF523 [DBID]
NK8330300 [DBID]
UPF 523 | [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      Glutamate EU-OpenScreen [A-254]

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 904
      A relatively potent and selective antagonist of group I metabotropic glutamate receptors (mGlu1a), having no effect on group II (mGlu2) or group III (mGlu4) receptors expressed individually in baby ha mster kidney cells. Has no effect on ionotropic glutamate receptors. Centrally active following systemic administration in vivo. Tocris Bioscience 0904
      A relatively potent and selective antagonist of group I metabotropic glutamate receptors (mGlu1a), having no effect on group II (mGlu2) or group III (mGlu4) receptors expressed individually in baby hamster kidney cells. Has no effect on ionotropic glutamate receptors. Centrally active following systemic administration in vivo. Tocris Bioscience 904
      Glutamate (Metabotropic) Group I Receptors Tocris Bioscience 904
      Glutamate (Metabotropic) Receptors Tocris Bioscience 904
      Potent, selective group I mGlu antagonist Tocris Bioscience 0904, 904

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

Density: 1.5±0.1 g/cm3
Boiling Point: 470.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 238.3±28.7 °C
Index of Refraction: 1.657
Molar Refractivity: 54.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.47
ACD/LogD (pH 5.5): -2.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 76.3±3.0 dyne/cm
Molar Volume: 149.3±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) =  -1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.3E-010  (Modified Grain method)
    Subcooled liquid VP: 6.06E-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):  2078
       log Kow used: -1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1210.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Benzyl Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.424E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.00  (KowWin est)
  Log Kaw used:  -13.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9164
   Biowin2 (Non-Linear Model)     :   0.9477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9003  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7017
   Biowin6 (MITI Non-Linear Model):   0.5759
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6034
 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):  8.08E-005 Pa (6.06E-007 mm Hg)
  Log Koa (Koawin est  ): 12.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0371 
       Octanol/air (Koa) model:  0.509 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.573 
       Mackay model           :  0.748 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.6174 E-12 cm3/molecule-sec
      Half-Life =     0.418 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.010 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.66 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  511
      Log Koc:  2.708 

 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: -1.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.38E+011  hours   (3.075E+010 days)
    Half-Life from Model Lake :  8.05E+012  hours   (3.354E+011 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       1.2e-007        10           1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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