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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]
More...

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]
More...
  • 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
    • Bio Activity:

      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

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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