ChemSpider 2D Image | Palmitamidopropylamine oxide | C21H44N2O2

Palmitamidopropylamine oxide

  • Molecular FormulaC21H44N2O2
  • Average mass356.586 Da
  • Monoisotopic mass356.340271 Da
  • ChemSpider ID95252

More details:






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

67806-12-6 [RN]
Hexadecanamide, N-[3-(dimethylnitroryl)propyl]- [ACD/Index Name]
N-[3-(Dimethylnitroryl)propyl]hexadecanamid [German] [ACD/IUPAC Name]
N-[3-(Dimethylnitroryl)propyl]hexadecanamide [ACD/IUPAC Name]
N-[3-(Diméthylnitroryl)propyl]hexadécanamide [French] [ACD/IUPAC Name]
N-[3-(Dimethyloxidoamino)propyl]hexadecanamide
Palmitamidopropylamine oxide
3-(hexadecanoylamino)-N,N-dimethylpropan-1-amine oxide
3-(hexadecanoylamino)-N,N-dimethyl-propan-1-amine oxide
Amides, palmitic, N-(3-(dimethylamino)propyl), N-oxide
More...

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

QF1C1278XX [DBID]
UNII:QF1C1278XX [DBID]
UNII-QF1C1278XX [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: 4
#H bond donors: 1
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1043.60
ACD/KOC (pH 5.5): 4857.90
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1184.26
ACD/KOC (pH 7.4): 5512.65
Polar Surface Area: 46 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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  654.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-018  (Modified Grain method)
    Subcooled liquid VP: 2.63E-015 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):  8.352
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0088665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.955E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -17.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8959
   Biowin2 (Non-Linear Model)     :   0.9217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6530  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8063  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6069
   Biowin6 (MITI Non-Linear Model):   0.6688
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2841
 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):  3.51E-013 Pa (2.63E-015 mm Hg)
  Log Koa (Koawin est  ): 20.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E+006 
       Octanol/air (Koa) model:  1.04E+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 =  47.0385 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.729 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    :  4.697E+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: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.383E+015  hours   (3.91E+014 days)
    Half-Life from Model Lake : 1.024E+017  hours   (4.265E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.000613        5.46         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.554           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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