ChemSpider 2D Image | 2-Nonylpiperidine | C14H29N

2-Nonylpiperidine

  • Molecular FormulaC14H29N
  • Average mass211.387 Da
  • Monoisotopic mass211.229996 Da
  • ChemSpider ID3238306

More details:

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

2-Nonylpiperidin [German] [ACD/IUPAC Name]
2-Nonylpiperidine [ACD/IUPAC Name]
2-Nonylpipéridine [French] [ACD/IUPAC Name]
Piperidine, 2-nonyl- [ACD/Index Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 282.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.1±3.0 kJ/mol
Flash Point: 125.1±16.5 °C
Index of Refraction: 1.446
Molar Refractivity: 68.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 12.87
ACD/KOC (pH 5.5): 28.58
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 22.76
ACD/KOC (pH 7.4): 50.54
Polar Surface Area: 12 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 255.6±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000984  (Modified Grain method)
    Subcooled liquid VP: 0.00275 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):  7.303
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.407 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.748E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -2.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9092
   Biowin2 (Non-Linear Model)     :   0.9508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0548  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8551  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6036
   Biowin6 (MITI Non-Linear Model):   0.6012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3834
 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):  0.367 Pa (0.00275 mm Hg)
  Log Koa (Koawin est  ): 7.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-006 
       Octanol/air (Koa) model:  9.25E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000295 
       Mackay model           :  0.000654 
       Octanol/air (Koa) model:  0.000739 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.4263 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.102 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.122E+004
      Log Koc:  4.327 

 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 = 2.562 (BCF = 364.5)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  0.00022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.353  hours
    Half-Life from Model Lake :      180.3  hours   (7.513 days)

 Removal In Wastewater Treatment:
    Total removal:              88.79  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.46  percent
    Total to Air:                0.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.188           2.2          1000       
   Water     10.8            360          1000       
   Soil      52.6            720          1000       
   Sediment  36.4            3.24e+003    0          
     Persistence Time: 658 hr

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