ChemSpider 2D Image | PALMITAMIDOPROPYL DIETHYLAMINE | C23H48N2O

PALMITAMIDOPROPYL DIETHYLAMINE

  • Molecular FormulaC23H48N2O
  • Average mass368.640 Da
  • Monoisotopic mass368.376678 Da
  • ChemSpider ID13931314

More details:

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

67806-13-7 [RN]
Hexadecanamide, N-[3-(diethylamino)propyl]- [ACD/Index Name]
N-[3-(Diethylamino)propyl]hexadecanamid [German] [ACD/IUPAC Name]
N-[3-(Diethylamino)propyl]hexadecanamide [ACD/IUPAC Name]
N-[3-(Diéthylamino)propyl]hexadécanamide [French] [ACD/IUPAC Name]
PALMITAMIDOPROPYL DIETHYLAMINE
N-(3-diethylaminopropyl)hexadecanamide
N-(3-diethylaminopropyl)palmitamide

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

1M4GSH8491 [DBID]
UNII:1M4GSH8491 [DBID]
UNII-1M4GSH8491 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 496.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.3±24.0 °C
Index of Refraction: 1.462
Molar Refractivity: 116.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 7.82
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 370.57
ACD/KOC (pH 5.5): 317.86
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 1042.02
ACD/KOC (pH 7.4): 893.81
Polar Surface Area: 32 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 421.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-009  (Modified Grain method)
    Subcooled liquid VP: 1.06E-007 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):  0.002525
       log Kow used: 7.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032067 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.208E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.35  (KowWin est)
  Log Kaw used:  -7.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6854
   Biowin2 (Non-Linear Model)     :   0.5215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3738  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5024  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5973
   Biowin6 (MITI Non-Linear Model):   0.5369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8693
 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):  1.41E-005 Pa (1.06E-007 mm Hg)
  Log Koa (Koawin est  ): 14.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.212 
       Octanol/air (Koa) model:  67.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.885 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.2159 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.001 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.229E+006
      Log Koc:  6.089 

 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 = 2.831 (BCF = 677.5)
       log Kow used: 7.35 (estimated)

 Volatilization from Water:
    Henry LC:  2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.621E+005  hours   (2.342E+004 days)
    Half-Life from Model Lake : 6.132E+006  hours   (2.555E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.0206          2            1000       
   Water     1.9             900          1000       
   Soil      32.3            1.8e+003     1000       
   Sediment  65.7            8.1e+003     0          
     Persistence Time: 3.32e+003 hr

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