ChemSpider 2D Image | L-Alanylglycine | C5H10N2O3

L-Alanylglycine

  • Molecular FormulaC5H10N2O3
  • Average mass146.145 Da
  • Monoisotopic mass146.069138 Da
  • ChemSpider ID5365657

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Alanylglycine [ACD/IUPAC Name]
211-699-9 [EINECS]
687-69-4 [RN]
Ala-Gly [Formula]
Glycine, L-alanyl- [ACD/Index Name]
Glycine, N-L-alanyl-
L-Alanylglycin [German] [ACD/IUPAC Name]
L-Alanylglycine [French] [ACD/IUPAC Name]
L-ALANYL-GLYCINE
MFCD00065107 [MDL number]
More...

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

ZINC01888744 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 417.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 73.6±6.0 kJ/mol
Flash Point: 206.2±24.6 °C
Index of Refraction: 1.498
Molar Refractivity: 33.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.50
ACD/LogD (pH 5.5): -3.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 115.7±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) =  -4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.38E-010  (Modified Grain method)
    Subcooled liquid VP: 6.79E-008 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: -4.01 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.20E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.623E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.01  (KowWin est)
  Log Kaw used:  -19.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9603
   Biowin2 (Non-Linear Model)     :   0.9860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1844  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2264  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5720
   Biowin6 (MITI Non-Linear Model):   0.7114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2022
 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):  9.05E-006 Pa (6.79E-008 mm Hg)
  Log Koa (Koawin est  ): 15.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.331 
       Octanol/air (Koa) model:  638 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9540 E-12 cm3/molecule-sec
      Half-Life =     0.466 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (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: -4.01 (estimated)

 Volatilization from Water:
    Henry LC:  9.2E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.72E+017  hours   (3.217E+016 days)
    Half-Life from Model Lake : 8.422E+018  hours   (3.509E+017 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       4.05e-013       11.2         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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