ChemSpider 2D Image | N-(Carboxymethyl)-N,N-dimethyl-3-(palmitoylamino)-1-propanaminium | C23H47N2O3

N-(Carboxymethyl)-N,N-dimethyl-3-(palmitoylamino)-1-propanaminium

  • Molecular FormulaC23H47N2O3
  • Average mass399.630 Da
  • Monoisotopic mass399.358124 Da
  • ChemSpider ID65082

  • Charge - Charge

More details:

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

1-Propanaminium, N-(carboxymethyl)-N,N-dimethyl-3-[(1-oxohexadecyl)amino]- [ACD/Index Name]
N-(Carboxymethyl)-N,N-dimethyl-3-(palmitoylamino)-1-propanaminium [ACD/IUPAC Name]
N-(Carboxymethyl)-N,N-dimethyl-3-(palmitoylamino)-1-propanaminium [German] [ACD/IUPAC Name]
N-(Carboxyméthyl)-N,N-diméthyl-3-(palmitoylamino)-1-propanaminium [French] [ACD/IUPAC Name]

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: 5
#H bond donors: 2
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 61.90
ACD/KOC (pH 5.5): 987.68
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 61.91
ACD/KOC (pH 7.4): 987.82
Polar Surface Area: 66 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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  697.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-016  (Modified Grain method)
    Subcooled liquid VP: 2E-013 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):  16.75
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019706 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.678E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -18.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9486
   Biowin2 (Non-Linear Model)     :   0.9250
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9247  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1312  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7125
   Biowin6 (MITI Non-Linear Model):   0.7414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0713
 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):  2.67E-011 Pa (2E-013 mm Hg)
  Log Koa (Koawin est  ): 20.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+005 
       Octanol/air (Koa) model:  1.4E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.0731 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.374 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.545E+004
      Log Koc:  4.550 

 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: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.096E+016  hours   (2.54E+015 days)
    Half-Life from Model Lake :  6.65E+017  hours   (2.771E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       3.56e-006       4.75         1000       
   Water     17.9            360          1000       
   Soil      81.9            720          1000       
   Sediment  0.16            3.24e+003    0          
     Persistence Time: 761 hr

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