ChemSpider 2D Image | .beta.-Alanine | C3H7NO2

β-Alanine

  • Molecular FormulaC3H7NO2
  • Average mass89.093 Da
  • Monoisotopic mass89.047676 Da
  • ChemSpider ID234

More details:



Featured data source



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

β-Alanine
&β;-alanine
107-95-9 [RN]
203-536-5 [EINECS]
3-Aminopropansäure [German]
4-04-00-02526 [Beilstein]
Abufene [Trade name]
Acide 3-aminopropanoïque [French]
Alanine, β-
BALA [Formula]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:16958 [DBID]
05159_FLUKA [DBID]
146064_ALDRICH [DBID]
239720_ALDRICH [DBID]
A0562_SIGMA [DBID]
A9920_SIGMA [DBID]
AI3-18470 [DBID]
AIDS018621 [DBID]
AIDS-018621 [DBID]
bmse000159 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless needles; Food and Agriculture Organization of the United Nations 3-Aminopropanoic acid
      white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Keep dry. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-RAT LD50 1000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A16665
      GHS07 Biosynth Q-200705
      H315; H319; H335 Biosynth Q-200705
      IRRITANT Matrix Scientific 074842
      Irritant SynQuest 4157-1-00
      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200705
      Warning Biosynth Q-200705
    • Target Organs:

      Amino Acids and Derivatives TargetMol T0627
    • Bio Activity:

      Amino Acids & Building Blocks TargetMol T0627
      Amino Acids and Derivatives TargetMol T0627
      Endogenous glycine agonist, more selective than taurine (Cat. No. 0209) Tocris Bioscience 0206
      Glycine Receptors Tocris Bioscience 206
      Ion Channels Tocris Bioscience 206
      Ligand-gated Ion Channels Tocris Bioscience 206
      Non-specific endogenous agonist at the inhibitory glycine receptor. More selective than taurine (Cat. No. 0209). Also distinguishes between GABA transporters (IC50 values are 19, 58, 110, 1320 and 569 0 ?M for rGAT-2, hGAT-3, rGAT-3, hBGT-3 and hGAT-1 respectively). Tocris Bioscience 0206
      Non-specific endogenous agonist at the inhibitory glycine receptor. More selective than taurine (Cat. No. 0209). Also distinguishes between GABA transporters (IC50 values are 19, 58, 110, 1320 and 5690 ?M for rGAT-2, hGAT-3, rGAT-3, hBGT-3 and hGAT-1 respectively). Tocris Bioscience 206
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 237.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 52.2±6.0 kJ/mol
Flash Point: 97.2±22.6 °C
Index of Refraction: 1.463
Molar Refractivity: 21.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.86
ACD/LogD (pH 5.5): -3.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 8.3±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 76.4±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) =  -4.09
    Log Kow (Exper. database match) =  -3.05
       Exper. Ref:  Tsai,RS et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-007  (Modified Grain method)
    MP  (exp database):  200 dec deg C
    Subcooled liquid VP: 1.69E-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):  4.285e+005
       log Kow used: -3.05 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.45e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  545000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-011  atm-m3/mole
   Group Method:   8.48E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.593E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.05  (exp database)
  Log Kaw used:  -8.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9317
   Biowin2 (Non-Linear Model)     :   0.9706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3913  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1480  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7604
   Biowin6 (MITI Non-Linear Model):   0.8406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2521
 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):  0.00225 Pa (1.69E-005 mm Hg)
  Log Koa (Koawin est  ): 5.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00133 
       Octanol/air (Koa) model:  7.16E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0459 
       Mackay model           :  0.0963 
       Octanol/air (Koa) model:  5.73E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0656 E-12 cm3/molecule-sec
      Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0711 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.664
      Log Koc:  0.221 

 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: -3.05 (expkow database)

 Volatilization from Water:
    Henry LC:  8.48E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.517E+007  hours   (2.715E+006 days)
    Half-Life from Model Lake : 7.109E+008  hours   (2.962E+007 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       0.000305        7.76         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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