ChemSpider 2D Image | 2-Ethylpiperidine | C7H15N

2-Ethylpiperidine

  • Molecular FormulaC7H15N
  • Average mass113.201 Da
  • Monoisotopic mass113.120445 Da
  • ChemSpider ID85018

More details:

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

1484-80-6 [RN]
216-058-7 [EINECS]
2-ethyl piperidine
2-Ethylpiperidin [German] [ACD/IUPAC Name]
2-Ethylpiperidine [ACD/IUPAC Name]
2-Éthylpipéridine [French] [ACD/IUPAC Name]
Piperidine, 2-ethyl- [ACD/Index Name]
(2R)-2-ethylpiperidin-1-ium
(R)-2-Ethylpiperidine
(S)-2-Ethylpiperidine
More...

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

CCRIS 4693 [DBID]
MFCD00005988 [DBID]
NSC 211477 [DBID]
NSC211477 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 143.0±0.0 °C at 760 mmHg
Vapour Pressure: 5.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 38.0±3.0 kJ/mol
Flash Point: 33.8±16.5 °C
Index of Refraction: 1.424
Molar Refractivity: 35.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): -1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 140.1±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  165.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.749e+004
       log Kow used: 2.10 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5.1e+004 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53534 mg/L
    Wat Sol (Exper. database match) =  51000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.627E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -2.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8475
   Biowin2 (Non-Linear Model)     :   0.9249
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9734  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7277  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5498
   Biowin6 (MITI Non-Linear Model):   0.5594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5192
 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):  231 Pa (1.73 mm Hg)
  Log Koa (Koawin est  ): 5.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E-008 
       Octanol/air (Koa) model:  2.5E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.7E-007 
       Mackay model           :  1.04E-006 
       Octanol/air (Koa) model:  2E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.5350 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.205 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.55E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  292.3
      Log Koc:  2.466 

 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 = 0.915 (BCF = 8.217)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      21.71  hours
    Half-Life from Model Lake :      326.1  hours   (13.59 days)

 Removal In Wastewater Treatment:
    Total removal:               3.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  percent
    Total to Air:                1.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.341           2.41         1000       
   Water     30.3            360          1000       
   Soil      69.2            720          1000       
   Sediment  0.12            3.24e+003    0          
     Persistence Time: 389 hr

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