ChemSpider 2D Image | cetyltrimethylammonium | C19H42N

cetyltrimethylammonium

  • Molecular FormulaC19H42N
  • Average mass284.543 Da
  • Monoisotopic mass284.331177 Da
  • ChemSpider ID2580
  • Charge - Charge


More details:






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

1-Hexadecanaminium, N,N,N-trimethyl- [ACD/Index Name]
208-022-4 [EINECS]
505-86-2 [RN]
cetyl trimethylammonium
cetyltrimethylammonium
cetyltrimethyl-ammonium
cetyl-trimethyl-ammonium
hexadecyltrimethylammonium
N,N,N-Trimethyl-1-hexadecanaminium [ACD/IUPAC Name]
N,N,N-Trimethyl-1-hexadecanaminium [German] [ACD/IUPAC Name]
More...

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

AIDS168506 [DBID]
AIDS-168506 [DBID]
BRN 1772803 [DBID]
BSPBio_002713 [DBID]
DivK1c_000209 [DBID]
IDI1_000209 [DBID]
KBio1_000209 [DBID]
KBio2_001912 [DBID]
KBio2_004480 [DBID]
KBio2_007048 [DBID]
More...

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 61.98
ACD/KOC (pH 5.5): 667.57
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 61.98
ACD/KOC (pH 7.4): 667.57
Polar Surface Area: 0 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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.48E-010  (Modified Grain method)
    Subcooled liquid VP: 7.13E-008 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):  28.77
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00023068 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-cationic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.234E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -7.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7205
   Biowin2 (Non-Linear Model)     :   0.6925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8687  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7063  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5992
   Biowin6 (MITI Non-Linear Model):   0.7476
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1522
 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):  9.51E-006 Pa (7.13E-008 mm Hg)
  Log Koa (Koawin est  ): 11.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.316 
       Octanol/air (Koa) model:  0.031 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.713 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.1642 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.623E+005
      Log Koc:  5.210 

 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 = 1.850 (BCF = 70.79)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.371E+006  hours   (1.404E+005 days)
    Half-Life from Model Lake : 3.677E+007  hours   (1.532E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.0762          7.51         1000       
   Water     17.5            360          1000       
   Soil      82.1            720          1000       
   Sediment  0.411           3.24e+003    0          
     Persistence Time: 725 hr




                    

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