ChemSpider 2D Image | (2-Oxopropyl)trimethylammonium | C6H14NO

(2-Oxopropyl)trimethylammonium

  • Molecular FormulaC6H14NO
  • Average mass116.181 Da
  • Monoisotopic mass116.106987 Da
  • ChemSpider ID133796

  • Charge - Charge

More details:

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

(2-Oxopropyl)trimethylammonium
13429-97-5 [RN]
1-Propanaminium, N,N,N-trimethyl-2-oxo- [ACD/Index Name]
N,N,N-Trimethyl-2-oxo-1-propanaminium [ACD/IUPAC Name]
N,N,N-Trimethyl-2-oxo-1-propanaminium [German] [ACD/IUPAC Name]
N,N,N-Triméthyl-2-oxo-1-propanaminium [French] [ACD/IUPAC Name]
N,N,N-Trimethyl-2-oxopropan-1-aminium
54541-46-7 [RN]
acetonyltrimethylammonium
acetonyl-trimethylammonium
More...

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

NSC83556 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -3.13
ACD/LogD (pH 5.5): -3.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 17 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) =  -4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.59E-006  (Modified Grain method)
    Subcooled liquid VP: 9.84E-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: -4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.313E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.49  (KowWin est)
  Log Kaw used:  -11.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6991
   Biowin2 (Non-Linear Model)     :   0.7122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9199  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6579  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5260
   Biowin6 (MITI Non-Linear Model):   0.6829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2858
 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):  0.0131 Pa (9.84E-005 mm Hg)
  Log Koa (Koawin est  ): 7.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000229 
       Octanol/air (Koa) model:  3.47E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00819 
       Mackay model           :  0.018 
       Octanol/air (Koa) model:  0.000277 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4111 E-12 cm3/molecule-sec
      Half-Life =     1.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.328 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.962
      Log Koc:  0.696 

 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: -4.49 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.127E+010  hours   (4.695E+008 days)
    Half-Life from Model Lake : 1.229E+011  hours   (5.122E+009 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       1.33e-006       24.6         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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