ChemSpider 2D Image | trimethylammonium | C3H10N

trimethylammonium

  • Molecular FormulaC3H10N
  • Average mass60.118 Da
  • Monoisotopic mass60.080776 Da
  • ChemSpider ID3010173
  • Charge - Charge


More details:






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

Methanamine, N,N-dimethyl-, conjugate acid [ACD/Index Name]
N,N-Dimethylmethanaminium [ACD/IUPAC Name]
N,N-Dimethylmethanaminium [German] [ACD/IUPAC Name]
N,N-Diméthylméthanaminium [French] [ACD/IUPAC Name]
trimethylammonium
ammonium ion, trimethyl-
Trimethylamine [Wiki]
trimethylammonium cation
trimethylazanium
trimethylazanium cation

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

CHEBI:58389 [DBID]
  • Miscellaneous
    • Chemical Class:

      An ammonium ion that is the conjugate acid of trimethylamine, obtained via protonation of the nitrogen; major species at pH 7.3. ChEBI CHEBI:58389

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

Density:
Boiling Point: 2.8±3.0 °C at 760 mmHg
Vapour Pressure: 1716.5±0.0 mmHg at 25°C
Enthalpy of Vaporization: 22.9±0.0 kJ/mol
Flash Point: -61.7±4.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.06
ACD/LogD (pH 5.5): -2.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 4 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) =  -2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000781  (Modified Grain method)
    Subcooled liquid VP: 0.00301 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: -2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.178E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.73  (KowWin est)
  Log Kaw used:  -10.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7189
   Biowin2 (Non-Linear Model)     :   0.8961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0663  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7610  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5253
   Biowin6 (MITI Non-Linear Model):   0.7509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1597
 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):  0.401 Pa (0.00301 mm Hg)
  Log Koa (Koawin est  ): 7.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48E-006 
       Octanol/air (Koa) model:  4.86E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00027 
       Mackay model           :  0.000598 
       Octanol/air (Koa) model:  0.000389 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7944 E-12 cm3/molecule-sec
      Half-Life =     2.819 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000434 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.86
      Log Koc:  1.172 

 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: -2.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.974E+008  hours   (8.224E+006 days)
    Half-Life from Model Lake : 2.153E+009  hours   (8.972E+007 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       5.42e-005       67.7         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

Click to predict properties on the Chemicalize site






Advertisement