ChemSpider 2D Image | trimethylglycine | C5H11NO2

trimethylglycine

  • Molecular FormulaC5H11NO2
  • Average mass117.146 Da
  • Monoisotopic mass117.078979 Da
  • ChemSpider ID242

More details:



Featured data source



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

1-Carboxy-N,N,N-trimethylmethanaminium
(Carboxymethyl)trimethylammonium hydroxide inner salt
(Carboxymethyl)trimethylammonium inner salt
(Trimethylammonio)acetat [German] [ACD/IUPAC Name]
(Trimethylammonio)acetate [ACD/IUPAC Name]
(Triméthylammonio)acétate [French] [ACD/IUPAC Name]
107-43-7 [RN]
1-Carboxy-N,N,N-trimethylmethanaminium Hydroxide Inner Salt
203-490-6 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3SCV180C9W [DBID]
14290_FLUKA [DBID]
18472_FLUKA [DBID]
61962_FLUKA [DBID]
AI3-24187 [DBID]
AI3-52598 [DBID]
B0300_SIGMA [DBID]
B2629_SIGMA [DBID]
bmse000069 [DBID]
BRN 3537113 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B24397
      GHS07 Biosynth Q-200709
      H302; H312; H315; H319; H332; H335 Biosynth Q-200709
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200709
      Warning Biosynth Q-200709
    • Chemical Class:

      The amino acid betaine derived from glycine. ChEBI CHEBI:17750, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17750
    • Compound Source:

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

      betaine aldehyde + NAD+ + H2O -> glycine betaine + NADH + 2 H+ PlantCyc BETAINE
      betaine aldehyde + oxygen + H2O -> glycine betaine + hydrogen peroxide + H+ PlantCyc BETAINE
      Betaine is used to treat homocystinuria. MedChem Express
      Betaine is used to treat homocystinuria.; Target: Others; Betaine exerts its isostabilizing effect without appreciably altering the conformation of double-stranded DNA from the B form. MedChem Express HY-B0710
      Betaine is used to treat homocystinuria.;Target: Betaine exerts its isostabilizing effect without appreciably altering the conformation of double-stranded DNA from the B form. The presence of > 5 M betaine also does not greatly change the behavior of DNA as a polyelectrolyte; this lack of effect on electrostatic interactions is expected because betaine exists as a zwitterion near neutral pH [1]. Betaine improves the co-amplification of the two alternatively spliced variants of the prostate-specific membrane antigen mRNA as well as the amplification of the coding cDNA region of c-jun. It is suggested that betaine improves the amplification of these genes by reducing the formation of secondary structure caused by GC-rich regions and, therefore, may be generally applicable to ameliorate the amplification of GC-rich DNA sequences [2]. MedChem Express HY-B0710
      Others MedChem Express HY-B0710
      S-adenosyl-L-methionine + N,N-dimethylglycine -> S-adenosyl-L-homocysteine + glycine betaine + H+ PlantCyc BETAINE

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -3.25
ACD/LogD (pH 5.5): -3.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 40 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-008  (Modified Grain method)
    MP  (exp database):  293 dec deg C
    Subcooled liquid VP: 1.3E-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):  1e+006
       log Kow used: -4.93 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.11e+005 mg/L (19 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0037e+005 mg/L
    Wat Sol (Exper. database match) =  611000.00
       Exper. Ref:  YALKOWSKY,SH & DANENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.114E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.93  (KowWin est)
  Log Kaw used:  -13.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7640
   Biowin2 (Non-Linear Model)     :   0.8780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3027  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0628  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5832
   Biowin6 (MITI Non-Linear Model):   0.7295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3724
 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):  0.00173 Pa (1.3E-005 mm Hg)
  Log Koa (Koawin est  ): 8.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00173 
       Octanol/air (Koa) model:  0.000114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0588 
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  0.00904 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8291 E-12 cm3/molecule-sec
      Half-Life =     0.988 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.853 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.557
      Log Koc:  0.192 

 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: -4.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.028E+012  hours   (4.284E+010 days)
    Half-Life from Model Lake : 1.122E+013  hours   (4.673E+011 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       8.81e-008       23.7         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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