ChemSpider 2D Image | L-Valyl-L-tyrosine | C16H21N3O3

L-Valyl-L-tyrosine

  • Molecular FormulaC16H21N3O3
  • Average mass303.356 Da
  • Monoisotopic mass303.158295 Da
  • ChemSpider ID147114

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

24587-37-9 [RN]
L-Tryptophan, L-valyl- [ACD/Index Name]
L-Valyl-L-tryptophan [ACD/IUPAC Name]
L-Valyl-L-tryptophan [German] [ACD/IUPAC Name]
L-Valyl-L-tryptophane [French] [ACD/IUPAC Name]
L-Valyl-L-tyrosine [ACD/IUPAC Name]
(2S)-2-[(2S)-2-AMINO-3-METHYLBUTANAMIDO]-3-(1H-INDOL-3-YL)PROPANOIC ACID
(2S)-2-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]-3-(1H-indol-3-yl)propanoic acid
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
(2S)-2-[[(2S)-2-Azaniumyl-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3G64B4AFQN [DBID]
KBio3_002926 [DBID]
SPBio_001475 [DBID]
Spectrum2_001488 [DBID]
Spectrum3_001812 [DBID]
UNII:3G64B4AFQN [DBID]
ZINC02047221 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 604.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.6±3.0 kJ/mol
    Flash Point: 319.6±31.5 °C
    Index of Refraction: 1.624
    Molar Refractivity: 84.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 5
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 1.49
    ACD/LogD (pH 5.5): -1.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 108 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 239.1±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-013  (Modified Grain method)
    Subcooled liquid VP: 3.82E-010 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):  719.3
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7094e+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 :   3.08E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.082E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -16.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0945
   Biowin2 (Non-Linear Model)     :   0.9764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7888  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9758  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0151
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6234
 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):  5.09E-008 Pa (3.82E-010 mm Hg)
  Log Koa (Koawin est  ): 18.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  58.9 
       Octanol/air (Koa) model:  5.13E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.0507 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.614 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2192
      Log Koc:  3.341 

 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: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.311E+015  hours   (1.38E+014 days)
    Half-Life from Model Lake : 3.612E+016  hours   (1.505E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       3.85e-008       0.987        1000       
   Water     30.1            360          1000       
   Soil      69.8            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 644 hr

    Click to predict properties on the Chemicalize site


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