ChemSpider 2D Image | GU1336000 | C5H9NO2

GU1336000

  • Molecular FormulaC5H9NO2
  • Average mass115.131 Da
  • Monoisotopic mass115.063332 Da
  • ChemSpider ID80908

More details:






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

1-Amino-1-cyclobutanecarboxylic acid
1-Aminocyclobutancarbonsäure [German] [ACD/IUPAC Name]
1-AMINOCYCLOBUTANECARBOXLIC ACID
1-Aminocyclobutanecarboxylic acid [ACD/IUPAC Name]
22264-50-2 [RN]
Acide 1-aminocyclobutanecarboxylique [French] [ACD/IUPAC Name]
Cyclobutanecarboxylic acid, 1-amino- [ACD/Index Name]
GU1336000
MFCD00661068 [MDL number]
[22264-50-2]
More...

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

652369_ALDRICH [DBID]
BRN 2802253 [DBID]
CB 1700 [DBID]
CCRIS 4693 [DBID]
DivK1c_006749 [DBID]
KBio1_001693 [DBID]
KBio3_001546 [DBID]
KBioGR_001312 [DBID]
MFCD08752285 [DBID]
NCGC00024518-01 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-01924]
    • Safety:

      20/21/22 Novochemy [NC-01924]
      20/21/36/37/39 Novochemy [NC-01924]
      22-36/37/38 Alfa Aesar H64459
      26-36/37-60 Alfa Aesar H64459
      GHS07; GHS09 Novochemy [NC-01924]
      H302-H315-H319-H335 Alfa Aesar H64459
      H304; H332; H403 Novochemy [NC-01924]
      IRRITANT Matrix Scientific 082862
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H64459
      P309+P311; P211; P242 Novochemy [NC-01924]
      R 36/37/38 S 26-36/37 Ubichem [UX00003302]
      R22 Novochemy [NC-01924]
      Warning Alfa Aesar H64459
      Warning Novochemy [NC-01924]
      Xn Abblis Chemicals AB1001407
    • Bio Activity:

      Biochemicals & small molecules/Agonists & activators Hello Bio HB0100
      Competitive NMDA receptor partial agonist Hello Bio HB0100
      Competitive NMDA receptor partial agonist (K<sub>i</sub> = 0.83 mM). Binds at glycine site. Shows 65-fold higher affinity for GluN3 compared to GluN1 subunit. Hello Bio HB0100
      Glutamate (Ionotropic) Receptors Tocris Bioscience 258
      Ion Channels Tocris Bioscience 258
      Ion channels/Ligand-gated ion channel/Ionotropic glutamate receptors/NMDA Hello Bio HB0100
      Ligand-gated Ion Channels Tocris Bioscience 258
      NMDA antagonist, acts at glycine site Tocris Bioscience 0258, 258
      NMDA receptor partial agonist, acting at the glycine site of NR1. Tocris Bioscience 0258, 258
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 241.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 52.7±6.0 kJ/mol
Flash Point: 99.6±22.6 °C
Index of Refraction: 1.540
Molar Refractivity: 28.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.62
ACD/LogD (pH 5.5): -3.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 89.2±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) =  -2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-009  (Modified Grain method)
    Subcooled liquid VP: 5.49E-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):  6.196e+004
       log Kow used: -2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0943e+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 :   1.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.384E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.16  (KowWin est)
  Log Kaw used:  -7.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7353
   Biowin2 (Non-Linear Model)     :   0.8028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1217  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9570  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7109
   Biowin6 (MITI Non-Linear Model):   0.7614
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5059
 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):  0.000732 Pa (5.49E-006 mm Hg)
  Log Koa (Koawin est  ): 5.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0041 
       Octanol/air (Koa) model:  3.58E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.129 
       Mackay model           :  0.247 
       Octanol/air (Koa) model:  2.86E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7070 E-12 cm3/molecule-sec
      Half-Life =     0.471 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -2.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.416E+005  hours   (2.257E+004 days)
    Half-Life from Model Lake : 5.908E+006  hours   (2.462E+005 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       0.0358          11.3         1000       
   Water     39.2            360          1000       
   Soil      60.7            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 569 hr




                    

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