ChemSpider 2D Image | 1-(3,5-Dimethyl-1-piperidinyl)-2-ethyl-1-butanone | C13H25NO

1-(3,5-Dimethyl-1-piperidinyl)-2-ethyl-1-butanone

  • Molecular FormulaC13H25NO
  • Average mass211.344 Da
  • Monoisotopic mass211.193619 Da
  • ChemSpider ID2729379

More details:

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

1-(3,5-Dimethyl-1-piperidinyl)-2-ethyl-1-butanon [German] [ACD/IUPAC Name]
1-(3,5-Dimethyl-1-piperidinyl)-2-ethyl-1-butanone [ACD/IUPAC Name]
1-(3,5-Diméthyl-1-pipéridinyl)-2-éthyl-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 1-(3,5-dimethyl-1-piperidinyl)-2-ethyl- [ACD/Index Name]
1-(3,5-dimethylpiperidin-1-yl)-2-ethylbutan-1-one
1-(3,5-Dimethyl-piperidin-1-yl)-2-ethyl-butan-1-one
1-(3,5-dimethylpiperidyl)-2-ethylbutan-1-one
MFCD03383102

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

Density: 0.9±0.1 g/cm3
Boiling Point: 311.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 129.1±9.9 °C
Index of Refraction: 1.454
Molar Refractivity: 63.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 243.62
ACD/KOC (pH 5.5): 1778.33
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 243.62
ACD/KOC (pH 7.4): 1778.33
Polar Surface Area: 20 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 235.2±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.001  (Modified Grain method)
    Subcooled liquid VP: 0.00234 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):  32.08
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  228.42 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.669E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -4.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8571
   Biowin2 (Non-Linear Model)     :   0.9370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6779  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3439
   Biowin6 (MITI Non-Linear Model):   0.1975
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4451
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.312 Pa (0.00234 mm Hg)
  Log Koa (Koawin est  ): 8.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E-006 
       Octanol/air (Koa) model:  7.87E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000347 
       Mackay model           :  0.000769 
       Octanol/air (Koa) model:  0.00626 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8590 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000558 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2127
      Log Koc:  3.328 

 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 = 2.074 (BCF = 118.5)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2801  hours   (116.7 days)
    Half-Life from Model Lake : 3.068E+004  hours   (1278 days)

 Removal In Wastewater Treatment:
    Total removal:              15.53  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.228           6.13         1000       
   Water     17.3            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  1.59            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

Click to predict properties on the Chemicalize site


Advertisement