ChemSpider 2D Image | 5-Ethyl-2-methylpiperidine | C8H17N

5-Ethyl-2-methylpiperidine

  • Molecular FormulaC8H17N
  • Average mass127.227 Da
  • Monoisotopic mass127.136101 Da
  • ChemSpider ID7441

More details:






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

104-89-2 [RN]
203-249-5 [EINECS]
5-Ethyl-2-methylpiperidin [German] [ACD/IUPAC Name]
5-Ethyl-2-methylpiperidine [ACD/IUPAC Name]
5-Éthyl-2-méthylpipéridine [French] [ACD/IUPAC Name]
Piperidine, 5-ethyl-2-methyl- [ACD/Index Name]
2,5-Aldehydine
2-Methyl-5-ethylpiperidine
2-Methyl-5-ethylpyridine [UN2300] [Poison]
2-Pipecoline, 5-ethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00023134 [DBID]
AC-907/25014214 [DBID]
AI3-19225 [DBID]
BRN 0079909 [DBID]
BRN 0109269 [DBID]
FEMA No. 3546 [DBID]
HSDB 5137 [DBID]
NSC 1984 [DBID]
NSC 6119 [DBID]
NSC1984 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 164.0±8.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 44.2±16.5 °C
Index of Refraction: 1.419
Molar Refractivity: 40.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): -0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 24.6±3.0 dyne/cm
Molar Volume: 160.1±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.928  (Mean VP of Antoine & Grain methods)
    VP  (exp database):  2.87E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6837
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18214 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.272E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -2.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8408
   Biowin2 (Non-Linear Model)     :   0.9099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9424  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7075  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5012
   Biowin6 (MITI Non-Linear Model):   0.3745
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5991
 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):  383 Pa (2.87 mm Hg)
  Log Koa (Koawin est  ): 5.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84E-009 
       Octanol/air (Koa) model:  4.84E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.83E-007 
       Mackay model           :  6.27E-007 
       Octanol/air (Koa) model:  3.87E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.7952 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.237 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.55E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  473.3
      Log Koc:  2.675 

 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 = 1.236 (BCF = 17.23)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.62  hours
    Half-Life from Model Lake :      286.8  hours   (11.95 days)

 Removal In Wastewater Treatment:
    Total removal:               5.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.98  percent
    Total to Air:                2.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.323           2.47         1000       
   Water     26.1            360          1000       
   Soil      73.3            720          1000       
   Sediment  0.185           3.24e+003    0          
     Persistence Time: 415 hr




                    

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