ChemSpider 2D Image | (2S)-1-[Hexadecyl(2-pyridinylmethyl)amino]-2-propanol | C25H46N2O

(2S)-1-[Hexadecyl(2-pyridinylmethyl)amino]-2-propanol

  • Molecular FormulaC25H46N2O
  • Average mass390.646 Da
  • Monoisotopic mass390.361023 Da
  • ChemSpider ID8267350

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1-[Hexadecyl(2-pyridinylmethyl)amino]-2-propanol [ACD/IUPAC Name]
(2S)-1-[Hexadecyl(2-pyridinylmethyl)amino]-2-propanol [German] [ACD/IUPAC Name]
(2S)-1-[Hexadécyl(2-pyridinylméthyl)amino]-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 1-[hexadecyl(2-pyridinylmethyl)amino]-, (2S)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 493.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 252.5±23.2 °C
Index of Refraction: 1.498
Molar Refractivity: 122.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 8.55
ACD/LogD (pH 5.5): 6.62
ACD/BCF (pH 5.5): 23735.15
ACD/KOC (pH 5.5): 14866.73
ACD/LogD (pH 7.4): 8.14
ACD/BCF (pH 7.4): 786974.75
ACD/KOC (pH 7.4): 492928.94
Polar Surface Area: 36 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 417.7±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) =  7.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-011  (Modified Grain method)
    Subcooled liquid VP: 1.75E-009 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):  0.7301
       log Kow used: 7.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33858 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.802E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.01  (KowWin est)
  Log Kaw used:  -9.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4689
   Biowin2 (Non-Linear Model)     :   0.0311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3252  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3759  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3107
   Biowin6 (MITI Non-Linear Model):   0.1323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0809
 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):  2.33E-007 Pa (1.75E-009 mm Hg)
  Log Koa (Koawin est  ): 16.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.9 
       Octanol/air (Koa) model:  3.53E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.3183 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.024 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.063E+006
      Log Koc:  6.026 

 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 = 2.643 (BCF = 439.8)
       log Kow used: 7.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.651E+007  hours   (2.771E+006 days)
    Half-Life from Model Lake : 7.255E+008  hours   (3.023E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.85  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.0161          2.05         1000       
   Water     1.97            900          1000       
   Soil      34.9            1.8e+003     1000       
   Sediment  63.1            8.1e+003     0          
     Persistence Time: 3.43e+003 hr

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