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Search term: DATA_SOURCE in ('Planta Piloto de Química Fina. Universidad de Alcalá')
ChemSpider 2D Image | N,N,2-Trimethylalanine | C6H13NO2

N,N,2-Trimethylalanine

  • Molecular FormulaC6H13NO2
  • Average mass131.173 Da
  • Monoisotopic mass131.094635 Da
  • ChemSpider ID133450

More details:

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

2-(Dimethylamino)-2-methylpropanoic acid
220022-94-6 [RN]
6458-06-6 [RN]
Alanine, N,N,2-trimethyl- [ACD/Index Name]
N,N,2-Trimethylalanin [German] [ACD/IUPAC Name]
N,N,2-Trimethylalanine [ACD/IUPAC Name]
N,N,2-Triméthylalanine [French] [ACD/IUPAC Name]
(2-Carboxyethyl)trimethylammonium hydroxide, inner salt (7CI)
[220022-94-6] [RN]
[6458-06-6] [RN]
More...

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

BRN 3588285 [DBID]
MFCD05230762 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 188.1±23.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 46.8±6.0 kJ/mol
    Flash Point: 67.6±22.6 °C
    Index of Refraction: 1.454
    Molar Refractivity: 35.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.40
    ACD/LogD (pH 5.5): -1.98
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.98
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 41 Å2
    Polarizability: 13.9±0.5 10-24cm3
    Surface Tension: 34.3±3.0 dyne/cm
    Molar Volume: 129.5±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) =  -1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.51E-008  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  3e+004
       log Kow used: -1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63379 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 :   9.55E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.170E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.86  (KowWin est)
  Log Kaw used:  -6.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3686
   Biowin2 (Non-Linear Model)     :   0.1037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8070  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6026  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4875
   Biowin6 (MITI Non-Linear Model):   0.3800
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7045
 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):  0.00183 Pa (1.37E-005 mm Hg)
  Log Koa (Koawin est  ): 4.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00164 
       Octanol/air (Koa) model:  8.67E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.056 
       Mackay model           :  0.116 
       Octanol/air (Koa) model:  6.94E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.3842 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.850 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.685
      Log Koc:  0.566 

 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: -1.86 (estimated)

 Volatilization from Water:
    Henry LC:  9.55E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.022E+004  hours   (2926 days)
    Half-Life from Model Lake : 7.661E+005  hours   (3.192E+004 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       0.165           3.7          1000       
   Water     41.8            360          1000       
   Soil      57.9            720          1000       
   Sediment  0.0765          3.24e+003    0          
     Persistence Time: 475 hr

    Click to predict properties on the Chemicalize site


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