ChemSpider 2D Image | cis-1-Amino-1,3-cyclobutanedicarboxylic acid | C6H9NO4

cis-1-Amino-1,3-cyclobutanedicarboxylic acid

  • Molecular FormulaC6H9NO4
  • Average mass159.140 Da
  • Monoisotopic mass159.053162 Da
  • ChemSpider ID19845003
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

1,3-Cyclobutanedicarboxylic acid, 1-amino-, cis- [ACD/Index Name]
Acide cis-1-amino-1,3-cyclobutanedicarboxylique [French] [ACD/IUPAC Name]
cis-1-Amino-1,3-cyclobutandicarbonsäure [German] [ACD/IUPAC Name]
cis-1-Amino-1,3-cyclobutanedicarboxylic acid [ACD/IUPAC Name]
cis-1-Aminocyclobutane-1,3-dicarboxylic acid
(1s,3s)-1-Aminocyclobutane-1,3-dicarboxylic acid
(TRANS)-1-AMINOCYCLOBUTANE-1,3-DICARBOXYLIC ACID
[73550-55-7]
117488-23-0 [RN]
1-aminocyclobutane-1,3-dicarboxylic acid
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Glutamate Transporters Tocris Bioscience 271
      Neurotransmitter Transporters Tocris Bioscience 271
      Potent, competitive and selective inhibitor of glutamate uptake. Certain confusion exists over the naming of this compound because of apparent contradictions in the literature. This is the isomer whic h has the carboxylic acid and the amino groups on the same side of the cyclobutyl ring. Tocris Bioscience 0271
      Potent, competitive and selective inhibitor of glutamate uptake. Certain confusion exists over the naming of this compound because of apparent contradictions in the literature. This is the isomer which has the carboxylic acid and the amino groups on the same side of the cyclobutyl ring. Tocris Bioscience 271
      Potent, selective L-glutamate uptake inhibitor Tocris Bioscience 0271, 271
      Transporters Tocris Bioscience 271

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

Density: 1.6±0.1 g/cm3
Boiling Point: 288.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 58.0±6.0 kJ/mol
Flash Point: 128.0±27.3 °C
Index of Refraction: 1.587
Molar Refractivity: 34.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.04
ACD/LogD (pH 5.5): -4.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 86.0±3.0 dyne/cm
Molar Volume: 101.5±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) =  -3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.04E-008  (Modified Grain method)
    Subcooled liquid VP: 4.06E-005 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):  6.498e+005
       log Kow used: -3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4506e+005 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 :   8.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.269E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.56  (KowWin est)
  Log Kaw used:  -12.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7871
   Biowin2 (Non-Linear Model)     :   0.8056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3890  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2791  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7538
   Biowin6 (MITI Non-Linear Model):   0.6590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8521
 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):  0.00541 Pa (4.06E-005 mm Hg)
  Log Koa (Koawin est  ): 8.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000554 
       Octanol/air (Koa) model:  0.000192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0196 
       Mackay model           :  0.0425 
       Octanol/air (Koa) model:  0.0151 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.4477 E-12 cm3/molecule-sec
      Half-Life =     0.456 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.474 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.031 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -3.56 (estimated)

 Volatilization from Water:
    Henry LC:  8.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.568E+010  hours   (3.57E+009 days)
    Half-Life from Model Lake : 9.347E+011  hours   (3.895E+010 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       3.17e-007       10.9         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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