ChemSpider 2D Image | N,N-Dimethyl-N-(2-phenoxyethyl)-1-dodecanaminium | C22H40NO

N,N-Dimethyl-N-(2-phenoxyethyl)-1-dodecanaminium

  • Molecular FormulaC22H40NO
  • Average mass334.559 Da
  • Monoisotopic mass334.310455 Da
  • ChemSpider ID3037

  • Charge - Charge

More details:

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

13900-14-6 [RN]
1-Dodecanaminium, N,N-dimethyl-N-(2-phenoxyethyl)- [ACD/Index Name]
N,N-Dimethyl-N-(2-phenoxyethyl)-1-dodecanaminium [ACD/IUPAC Name]
N,N-Dimethyl-N-(2-phenoxyethyl)-1-dodecanaminium [German] [ACD/IUPAC Name]
N,N-Diméthyl-N-(2-phénoxyéthyl)-1-dodécanaminium [French] [ACD/IUPAC Name]
N,N-dimethyl-N-(2-phenoxyethyl)dodecan-1-aminium
dodecyl-dimethyl-[2-(phenoxy)ethyl]ammonium
dodecyl-dimethyl-[2-(phenoxy)ethyl]azanium
DOMIPHEN
lauryl-dimethyl-[2-(phenoxy)ethyl]ammonium

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

4AZL56CU0F [DBID]
ALD-N037844 [DBID]
UNII:4AZL56CU0F [DBID]
UNII-4AZL56CU0F [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: 15
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 43.56
ACD/KOC (pH 5.5): 518.64
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.56
ACD/KOC (pH 7.4): 518.64
Polar Surface Area: 9 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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-011  (Modified Grain method)
    Subcooled liquid VP: 1.96E-009 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):  1.975
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4171e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.474E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -10.655  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9567
   Biowin2 (Non-Linear Model)     :   0.9845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7220  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7161  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5875
   Biowin6 (MITI Non-Linear Model):   0.6653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0989
 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):  2.61E-007 Pa (1.96E-009 mm Hg)
  Log Koa (Koawin est  ): 14.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.5 
       Octanol/air (Koa) model:  176 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.1607 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.490 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.7E+005
      Log Koc:  5.672 

 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: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.98E+009  hours   (8.248E+007 days)
    Half-Life from Model Lake : 2.159E+010  hours   (8.998E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.00263         2.98         1000       
   Water     10.8            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  4.05            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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