ChemSpider 2D Image | N-Heptadecyl-4-piperidinamine | C22H46N2

N-Heptadecyl-4-piperidinamine

  • Molecular FormulaC22H46N2
  • Average mass338.614 Da
  • Monoisotopic mass338.366089 Da
  • ChemSpider ID9800480

More details:

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

4-Piperidinamine, N-heptadecyl- [ACD/Index Name]
N-Heptadecyl-4-piperidinamin [German] [ACD/IUPAC Name]
N-Heptadecyl-4-piperidinamine [ACD/IUPAC Name]
N-Heptadécyl-4-pipéridinamine [French] [ACD/IUPAC 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: 428.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 227.5±11.6 °C
Index of Refraction: 1.476
Molar Refractivity: 109.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 8.27
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 60.71
ACD/KOC (pH 5.5): 45.01
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 96.81
ACD/KOC (pH 7.4): 71.78
Polar Surface Area: 24 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 34.3±5.0 dyne/cm
Molar Volume: 387.0±5.0 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) =  7.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-007  (Modified Grain method)
    Subcooled liquid VP: 3.62E-006 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):  0.0116
       log Kow used: 7.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19271 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.760E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.97  (KowWin est)
  Log Kaw used:  -4.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0024
   Biowin2 (Non-Linear Model)     :   0.9058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7981  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6537
   Biowin6 (MITI Non-Linear Model):   0.4722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7686
 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):  0.000483 Pa (3.62E-006 mm Hg)
  Log Koa (Koawin est  ): 12.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00622 
       Octanol/air (Koa) model:  1.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.183 
       Mackay model           :  0.332 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.2727 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.258 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.958E+006
      Log Koc:  6.471 

 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 = 1.985 (BCF = 96.56)
       log Kow used: 7.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2986  hours   (124.4 days)
    Half-Life from Model Lake : 3.273E+004  hours   (1364 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0457          1.23         1000       
   Water     3.78            360          1000       
   Soil      28.4            720          1000       
   Sediment  67.8            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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