ChemSpider 2D Image | N,N-Dimethyl-1-tetradecanaminium | C16H36N

N,N-Dimethyl-1-tetradecanaminium

  • Molecular FormulaC16H36N
  • Average mass242.463 Da
  • Monoisotopic mass242.284225 Da
  • ChemSpider ID13385340
  • Charge - Charge


More details:






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

1-Tetradecanamine, N,N-dimethyl-, conjugate acid [ACD/Index Name]
N,N-Dimethyl-1-tetradecanaminium [ACD/IUPAC Name]
N,N-Dimethyl-1-tetradecanaminium [German] [ACD/IUPAC Name]
N,N-Diméthyl-1-tétradécanaminium [French] [ACD/IUPAC Name]

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

Density:
Boiling Point: 296.0±3.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 124.9±4.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.97
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 96.46
ACD/KOC (pH 5.5): 122.70
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 563.93
ACD/KOC (pH 7.4): 717.36
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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00201  (Modified Grain method)
    Subcooled liquid VP: 0.00294 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):  0.8787
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44805 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-003  atm-m3/mole
   Group Method:   9.74E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.268E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -1.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5358
   Biowin2 (Non-Linear Model)     :   0.3102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7091  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4804  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5526
   Biowin6 (MITI Non-Linear Model):   0.5883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4573
 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):  0.392 Pa (0.00294 mm Hg)
  Log Koa (Koawin est  ): 7.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65E-006 
       Octanol/air (Koa) model:  1.09E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000276 
       Mackay model           :  0.000612 
       Octanol/air (Koa) model:  0.00087 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.0733 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.336 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.448E+004
      Log Koc:  4.648 

 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 = 2.746 (BCF = 556.7)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.00974 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.679  hours
    Half-Life from Model Lake :      148.6  hours   (6.192 days)

 Removal In Wastewater Treatment:
    Total removal:              93.74  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    90.41  percent
    Total to Air:                2.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0594          2.67         1000       
   Water     2.65            900          1000       
   Soil      35.2            1.8e+003     1000       
   Sediment  62.1            8.1e+003     0          
     Persistence Time: 2.45e+003 hr




                    

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