ChemSpider 2D Image | 6-(Hexadecylamino)hexanoic acid | C22H45NO2

6-(Hexadecylamino)hexanoic acid

  • Molecular FormulaC22H45NO2
  • Average mass355.598 Da
  • Monoisotopic mass355.345032 Da
  • ChemSpider ID362995

More details:

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

6-(Hexadecylamino)hexanoic acid [ACD/IUPAC Name]
6-(Hexadecylamino)hexansäure [German] [ACD/IUPAC Name]
Acide 6-(hexadécylamino)hexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 6-(hexadecylamino)- [ACD/Index Name]

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

NSC26832 [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: 476.3±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 81.1±6.0 kJ/mol
Flash Point: 241.9±24.0 °C
Index of Refraction: 1.464
Molar Refractivity: 109.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 8.09
ACD/LogD (pH 5.5): 5.58
ACD/BCF (pH 5.5): 2507.50
ACD/KOC (pH 5.5): 1781.70
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 2790.84
ACD/KOC (pH 7.4): 1983.04
Polar Surface Area: 49 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 395.1±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) =  5.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-014  (Modified Grain method)
    Subcooled liquid VP: 7.99E-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):  0.001724
       log Kow used: 5.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011351 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-008  atm-m3/mole
   Group Method:   9.09E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.879E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.21  (KowWin est)
  Log Kaw used:  -5.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9132
   Biowin2 (Non-Linear Model)     :   0.8257
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1007  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0326  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8574
   Biowin6 (MITI Non-Linear Model):   0.8480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3226
 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):  1.07E-008 Pa (7.99E-011 mm Hg)
  Log Koa (Koawin est  ): 11.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  282 
       Octanol/air (Koa) model:  0.0362 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.743 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.6745 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.170 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    :  1.406E+005
      Log Koc:  5.148 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.215E+005  hours   (5061 days)
    Half-Life from Model Lake : 1.325E+006  hours   (5.522E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              83.33  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.62  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       0.151           2.34         1000       
   Water     15.4            360          1000       
   Soil      57.1            720          1000       
   Sediment  27.4            3.24e+003    0          
     Persistence Time: 655 hr

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