ChemSpider 2D Image | 5-[Hexadecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid | C23H45NO4

5-[Hexadecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid

  • Molecular FormulaC23H45NO4
  • Average mass399.608 Da
  • Monoisotopic mass399.334869 Da
  • ChemSpider ID3457376

More details:

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

5-[Hexadecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid [ACD/IUPAC Name]
5-[Hexadecyl(2-hydroxyethyl)amino]-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-[hexadécyl(2-hydroxyéthyl)amino]-5-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[hexadecyl(2-hydroxyethyl)amino]-5-oxo- [ACD/Index Name]
4-[N-hexadecyl-N-(2-hydroxyethyl)carbamoyl]butanoic acid

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

Density: 1.0±0.1 g/cm3
Boiling Point: 561.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.1±6.0 kJ/mol
Flash Point: 293.6±25.9 °C
Index of Refraction: 1.482
Molar Refractivity: 115.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 6.93
ACD/LogD (pH 5.5): 5.83
ACD/BCF (pH 5.5): 9746.31
ACD/KOC (pH 5.5): 13972.24
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 153.90
ACD/KOC (pH 7.4): 220.63
Polar Surface Area: 78 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 404.7±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.08E-014  (Modified Grain method)
    Subcooled liquid VP: 1.16E-011 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):  0.01743
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.136E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -13.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1073
   Biowin2 (Non-Linear Model)     :   0.9742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0848  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2607  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9809
   Biowin6 (MITI Non-Linear Model):   0.9323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7102
 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):  1.55E-009 Pa (1.16E-011 mm Hg)
  Log Koa (Koawin est  ): 19.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+003 
       Octanol/air (Koa) model:  3.45E+006 
   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 =  54.9905 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.334 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    :  3399
      Log Koc:  3.531 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.877E+011  hours   (2.032E+010 days)
    Half-Life from Model Lake :  5.32E+012  hours   (2.217E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       0.00273         4.67         1000       
   Water     5.39            360          1000       
   Soil      47.6            720          1000       
   Sediment  47              3.24e+003    0          
     Persistence Time: 1.37e+003 hr

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