ChemSpider 2D Image | L-(+)-Valine | C5H11NO2

L-(+)-Valine

  • Molecular FormulaC5H11NO2
  • Average mass117.146 Da
  • Monoisotopic mass117.078979 Da
  • ChemSpider ID6050
  • defined stereocentres - 1 of 1 defined stereocentres


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

L-(+)-Valine
(S)-(+)-VALINE
(S)-2-amino-3-methyl-Butanoic acid
(S)-2-Amino-3-methylbutanoic acid
(S)-a-Amino-b-methylbutyric acid
(S)-valine
(S)-α-Aminoisovaleric acid
(S)-α-Amino-β-methylbutyric acid
200-773-6 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3444 [DBID]
HG18B9YRS7 [DBID]
MFCD00064220 [DBID]
78019_FLUKA [DBID]
94619_FLUKA [DBID]
bmse000052 [DBID]
C00079 [DBID]
C00183 [DBID]
c0932 [DBID]
CCRIS 6767 [DBID]
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  • References
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Amine; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Animal Toxin; Natural Compound; Amino Acid, Essential Toxin, Toxin-Target Database T3D4370
    • Safety:

      P261; P262 Biosynth Q-100919
      WARNING: Not for human consumption, may irriate skin & eyes. Alfa Aesar A12720
      WARNING: Not sold for human treatment, trials or use Alfa Aesar A12720
    • Chemical Class:

      An <stereo>L</stereo>-<locant>alpha</locant>-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of <stereo>L</stereo>-valine; major species at pH 7.3. ChEBI CHEBI:16414, CHEBI:57762
      An L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-valine; major species at pH 7.3. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:57762
      The <stereo>L</stereo>-enantiomer of valine. ChEBI CHEBI:16414, CHEBI:57762
      The L-enantiomer of valine. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16414
    • Compound Source:

      Aegilops tauschii PlantCyc VAL
      Amaranthus hypochondriacus PlantCyc VAL
      Amborella trichopoda PlantCyc VAL
      Anacardium occidentale PlantCyc VAL
      Ananas comosus PlantCyc VAL
      Aquilegia coerulea PlantCyc VAL
      Arabidopsis halleri PlantCyc VAL
      Arabidopsis lyrata PlantCyc VAL
      Arabidopsis thaliana col PlantCyc VAL
      Asparagus officinalis PlantCyc VAL
      Beta vulgaris subsp. vulgaris PlantCyc VAL
      Boechera stricta PlantCyc VAL
      Brachypodium distachyon PlantCyc VAL
      Brassica napus PlantCyc VAL
      Brassica oleracea var. capitata PlantCyc VAL
      Brassica oleracea var. oleracea PlantCyc VAL
      Brassica rapa FPsc PlantCyc VAL
      Brassica rapa subsp. pekinensis PlantCyc VAL
      Calotropis gigantea PlantCyc VAL
      Camptotheca acuminata PlantCyc VAL
      Cannabis sativa PlantCyc VAL
      Capsella grandiflora PlantCyc VAL
      Capsella rubella PlantCyc VAL
      Capsicum annuum PlantCyc VAL
      Carica papaya PlantCyc VAL
      Catharanthus roseus PlantCyc VAL
      Chenopodium quinoa PlantCyc VAL
      Chlamydomonas reinhardtii PlantCyc VAL
      Chromochloris zofingiensis PlantCyc VAL
      Cicer arietinum PlantCyc VAL
      Citrus clementina PlantCyc VAL
      Citrus sinensis PlantCyc VAL
      Coccomyxa subellipsoidea C-169 PlantCyc VAL
      Corchorus capsularis PlantCyc VAL
      Cucumis sativus PlantCyc VAL
      Daucus carota subsp. sativus PlantCyc VAL
      Dianthus caryophyllus PlantCyc VAL
      Dioscorea rotundata PlantCyc VAL
      Eucalyptus grandis PlantCyc VAL
      Eutrema salsugineum PlantCyc VAL
      Fragaria vesca subsp. vesca PlantCyc VAL
      Glycine max PlantCyc VAL
      Gossypium raimondii PlantCyc VAL
      Helianthus annuus PlantCyc VAL
      Hordeum vulgare subsp. vulgare PlantCyc VAL
      Humulus lupulus var. lupulus PlantCyc VAL
      indole-3-acetate inactivation V PlantCyc VAL
      indole-3-acetate inactivation VIII PlantCyc VAL
      jasmonoyl-amino acid conjugates biosynthesis I PlantCyc VAL
      jasmonoyl-amino acid conjugates biosynthesis II PlantCyc VAL
      Kalanchoe fedtschenkoi PlantCyc VAL
      Kalanchoe laxiflora PlantCyc VAL
      Leersia perrieri PlantCyc VAL
      linamarin biosynthesis PlantCyc VAL
      Linum usitatissimum PlantCyc VAL
      Lotus japonicus PlantCyc VAL
      L-valine + 2 a reduced [NADPH-hemoprotein reductase] + 2 oxygen -> (E)-2-methylpropanal-oxime + 2 an oxidized [NADPH-hemoprotein reductase] + CO2 + 3 H2O PlantCyc VAL
      L-valine biosynthesis PlantCyc VAL
      L-valine degradation I PlantCyc VAL
      Malus domestica PlantCyc VAL
      Manihot esculenta PlantCyc VAL
      Marchantia polymorpha PlantCyc VAL
      Medicago truncatula PlantCyc VAL
      Micromonas commoda RCC299 PlantCyc VAL
      Micromonas pusilla CCMP1545 PlantCyc VAL
      Mimulus guttatus PlantCyc VAL
      Miscanthus sinensis PlantCyc VAL
      Musa acuminata PlantCyc VAL
      Nicotiana tabacum PlantCyc VAL
      Olea europaea var. sylvestris PlantCyc VAL
      Oropetium thomaeum PlantCyc VAL
      Oryza brachyantha PlantCyc VAL
      Oryza glaberrima PlantCyc VAL
      Oryza punctata PlantCyc VAL
      Oryza rufipogon PlantCyc VAL
      Oryza sativa Japonica Group PlantCyc VAL
      Ostreococcus lucimarinus PlantCyc VAL
      Panicum hallii PlantCyc VAL
      Panicum virgatum PlantCyc VAL
      Petunia axillaris PlantCyc VAL
      Phaseolus vulgaris PlantCyc VAL
      Physcomitrella patens PlantCyc VAL
      Populus trichocarpa PlantCyc VAL
      Prunus persica PlantCyc VAL
      Ricinus communis PlantCyc VAL
      Rosa chinensis PlantCyc VAL
      Rosa multiflora PlantCyc VAL
      Salvia miltiorrhiza PlantCyc VAL
      Selaginella moellendorffii PlantCyc VAL
      Setaria italica PlantCyc VAL
      Setaria viridis PlantCyc VAL
      Solanum lycopersicum PlantCyc VAL
      Solanum melongena PlantCyc VAL
      Solanum pennellii PlantCyc VAL
      Solanum tuberosum PlantCyc VAL
      Sorghum bicolor PlantCyc VAL
      Sphagnum fallax PlantCyc VAL
      Spinacia oleracea PlantCyc VAL
      Spirodela polyrhiza PlantCyc VAL
      Thellungiella parvula PlantCyc VAL
      Theobroma cacao PlantCyc VAL
      Trifolium pratense PlantCyc VAL
      Triticum aestivum PlantCyc VAL
      Triticum urartu PlantCyc VAL
      Vitis vinifera PlantCyc VAL
      Volvox carteri PlantCyc VAL
      Zea mays subsp. mays PlantCyc VAL
      Zostera marina PlantCyc VAL
    • Bio Activity:

      (indol-3-yl)acetate + L-valine + ATP -> indole-3-acetyl-L-valine + AMP + diphosphate + H+ PlantCyc VAL
      a jasmonate + L-valine + ATP -> a jasmonoyl-L-valine + AMP + diphosphate + H+ PlantCyc VAL
      L-valine + 2-oxoglutarate <--> L-glutamate + 3-methyl-2-oxobutanoate PlantCyc VAL
      L-valine + a reduced [NADPH-hemoprotein reductase] + oxygen -> N-hydroxy-L-valine + an oxidized [NADPH-hemoprotein reductase] + H2O + H+ PlantCyc VAL

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

Density: 1.1±0.1 g/cm3
Boiling Point: 213.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 49.6±6.0 kJ/mol
Flash Point: 83.0±22.6 °C
Index of Refraction: 1.461
Molar Refractivity: 30.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): -2.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 110.1±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) =  -2.08
    Log Kow (Exper. database match) =  -2.26
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.14E-009  (Modified Grain method)
    MP  (exp database):  >295 dec deg C
    Subcooled liquid VP: 1.01E-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):  7.446e+004
       log Kow used: -2.26 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.85e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  7.44e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82597 mg/L
    Wat Sol (Exper. database match) =  58500.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  74400.00
       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 :   2.63E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.892E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.26  (exp database)
  Log Kaw used:  -6.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9183
   Biowin2 (Non-Linear Model)     :   0.9568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3293  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1076  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4775
   Biowin6 (MITI Non-Linear Model):   0.4584
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7093
 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):  0.00135 Pa (1.01E-005 mm Hg)
  Log Koa (Koawin est  ): 4.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00223 
       Octanol/air (Koa) model:  1.26E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0745 
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  1E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.8845 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.139 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.341
      Log Koc:  0.638 

 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: -2.26 (expkow database)

 Volatilization from Water:
    Henry LC:  2.63E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.41E+005  hours   (1.004E+004 days)
    Half-Life from Model Lake : 2.629E+006  hours   (1.095E+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       0.127           6.28         1000       
   Water     35.4            208          1000       
   Soil      64.4            416          1000       
   Sediment  0.0613          1.87e+003    0          
     Persistence Time: 363 hr




                    

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