ChemSpider 2D Image | Ala-Thr | C7H14N2O4

Ala-Thr

  • Molecular FormulaC7H14N2O4
  • Average mass190.197 Da
  • Monoisotopic mass190.095352 Da
  • ChemSpider ID4932422

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

24032-50-6 [RN]
Ala-Thr
L-Alanyl-L-threonin [German] [ACD/IUPAC Name]
L-Alanyl-L-threonine [ACD/IUPAC Name]
L-Alanyl-L-thréonine [French] [ACD/IUPAC Name]
L-Threonine, L-alanyl- [ACD/Index Name]
(2S,3R)-2-((S)-2-Aminopropanamido)-3-hydroxybutanoic acid
(2S,3R)-2-(alanylamino)-3-hydroxy-butyric acid
(2S,3R)-2-[[(2S)-2-amino-1-oxopropyl]amino]-3-hydroxybutanoic acid
(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoic acid
More...

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

KJQ8278D0V [DBID]
UNII:KJQ8278D0V [DBID]
UNII-KJQ8278D0V [DBID]
ZINC02242978 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 471.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 84.6±6.0 kJ/mol
Flash Point: 238.7±28.7 °C
Index of Refraction: 1.519
Molar Refractivity: 44.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -1.64
ACD/LogD (pH 5.5): -3.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 147.0±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) =  -2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-011  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  2.236e+005
       log Kow used: -2.31 (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:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.936E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.31  (KowWin est)
  Log Kaw used:  -16.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2524
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2737  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3371  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4973
   Biowin6 (MITI Non-Linear Model):   0.3809
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1083
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.49E-006 Pa (1.87E-008 mm Hg)
  Log Koa (Koawin est  ): 14.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2 
       Octanol/air (Koa) model:  45.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.0784 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (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: -2.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.262E+015  hours   (5.257E+013 days)
    Half-Life from Model Lake : 1.376E+016  hours   (5.735E+014 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       2.4e-009        4.5          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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