ChemSpider 2D Image | Hexadecyl 4-aminobutanoate | C20H41NO2

Hexadecyl 4-aminobutanoate

  • Molecular FormulaC20H41NO2
  • Average mass327.545 Da
  • Monoisotopic mass327.313721 Da
  • ChemSpider ID33819

More details:

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

34562-99-7 [RN]
4-Aminobutanoate d'hexadécyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-amino-, hexadecyl ester [ACD/Index Name]
Hexadecyl 4-aminobutanoate [ACD/IUPAC Name]
Hexadecyl-4-aminobutanoat [German] [ACD/IUPAC Name]
Cetyl GABA
Cetyl γ-aminobutyrate
γ-aminobutyric acid cetyl ester

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

BRN 2373354 [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: 420.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 248.6±21.5 °C
Index of Refraction: 1.459
Molar Refractivity: 100.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 7.79
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 179.31
ACD/KOC (pH 5.5): 192.34
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 1307.09
ACD/KOC (pH 7.4): 1402.05
Polar Surface Area: 52 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 365.8±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) =  7.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-006  (Modified Grain method)
    Subcooled liquid VP: 1.35E-005 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):  0.05527
       log Kow used: 7.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020809 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-006  atm-m3/mole
   Group Method:   8.10E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.812E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.25  (KowWin est)
  Log Kaw used:  -4.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0280
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9383  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9165  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0046
   Biowin6 (MITI Non-Linear Model):   0.9517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2557
 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):  0.0018 Pa (1.35E-005 mm Hg)
  Log Koa (Koawin est  ): 11.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00167 
       Octanol/air (Koa) model:  0.0479 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0568 
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  0.793 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.9771 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.335 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.596E+005
      Log Koc:  5.203 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.369E-002  L/mol-sec
  Kb Half-Life at pH 8:     338.674  days   
  Kb Half-Life at pH 7:       9.272  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.966 (BCF = 925.6)
       log Kow used: 7.25 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1310  hours   (54.59 days)
    Half-Life from Model Lake : 1.444E+004  hours   (601.8 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.166           4.67         1000       
   Water     3.98            360          1000       
   Soil      29              720          1000       
   Sediment  66.9            3.24e+003    0          
     Persistence Time: 1.23e+003 hr

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