ChemSpider 2D Image | 4-Ethylpiperidine | C7H15N

4-Ethylpiperidine

  • Molecular FormulaC7H15N
  • Average mass113.201 Da
  • Monoisotopic mass113.120445 Da
  • ChemSpider ID69164

More details:






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

221-766-4 [EINECS]
3230-23-7 [RN]
4-Ethylpiperidin [German] [ACD/IUPAC Name]
4-Ethylpiperidine [ACD/IUPAC Name]
4-Éthylpipéridine [French] [ACD/IUPAC Name]
MFCD01872520 [MDL number]
Piperidine, 4-ethyl- [ACD/Index Name]
3-Aminooxetane-3-carboxylic acid
4-ethylpiperidin
4ethylpiperidine
More...

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

NSC211473 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      924 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 3230237; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Farkas, O.; Heberger, K.; Zenkevich, I.G., Quantitative structure-retention relationships. XIV. Prediction of gas chromatographic retention indices for saturated O-, N-, and S-heterocyclic compounds, Chemom. Intell. Lab. Syst., 72, 2004, 173-184.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 157.0±0.0 °C at 760 mmHg
Vapour Pressure: 2.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.4±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): -1.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.02
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):  3.33  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  154 deg C

 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 Estimate from Fragments:
    Wat Sol (v1.01 est) =  53534 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-005  atm-m3/mole
   Group Method:   1.02E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.836E-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):  405 Pa (3.04 mm Hg)
  Log Koa (Koawin est  ): 5.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E-009 
       Octanol/air (Koa) model:  2.5E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.67E-007 
       Mackay model           :  5.92E-007 
       Octanol/air (Koa) model:  2E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.1203 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.393 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.3E-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:  1.02E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      62.16  hours   (2.59 days)
    Half-Life from Model Lake :      767.3  hours   (31.97 days)

 Removal In Wastewater Treatment:
    Total removal:               2.90  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  percent
    Total to Air:                0.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.341           2.79         1000       
   Water     30.7            360          1000       
   Soil      68.9            720          1000       
   Sediment  0.121           3.24e+003    0          
     Persistence Time: 409 hr




                    

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