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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
    
    
    
    
                        

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