ChemSpider 2D Image | 5,5-Dimethyl-3-piperidinocyclohex-2-enone | C13H21NO

5,5-Dimethyl-3-piperidinocyclohex-2-enone

  • Molecular FormulaC13H21NO
  • Average mass207.312 Da
  • Monoisotopic mass207.162308 Da
  • ChemSpider ID122966

More details:

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

13358-76-4 [RN]
2-Cyclohexen-1-one, 5,5-dimethyl-3-(1-piperidinyl)- [ACD/Index Name]
5,5-Dimethyl-3-(1-piperidinyl)-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
5,5-Dimethyl-3-(1-piperidinyl)-2-cyclohexen-1-one [ACD/IUPAC Name]
5,5-Diméthyl-3-(1-pipéridinyl)-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
5,5-dimethyl-3-(piperidin-1-yl)cyclohex-2-en-1-one
5,5-Dimethyl-3-(piperidino)cyclohex-2-en-1-one
5,5-Dimethyl-3-piperidin-1-yl-cyclohex-2-enone
5,5-Dimethyl-3-piperidinocyclohex-2-enone
MFCD00551727 [MDL number]
More...

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

BAS 00398810 [DBID]
ChemDiv1_024549 [DBID]
NSC96498 [DBID]
ZINC00179503 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 307.3±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 105.7±14.5 °C
Index of Refraction: 1.514
Molar Refractivity: 61.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 5.54
ACD/KOC (pH 5.5): 70.32
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 32.55
ACD/KOC (pH 7.4): 413.01
Polar Surface Area: 20 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 203.8±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000423  (Modified Grain method)
    Subcooled liquid VP: 0.00168 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):  2046
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2374.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.640E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -5.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2665
   Biowin2 (Non-Linear Model)     :   0.0129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2516  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0850  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3410
   Biowin6 (MITI Non-Linear Model):   0.2069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0377
 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):  0.224 Pa (0.00168 mm Hg)
  Log Koa (Koawin est  ): 8.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E-005 
       Octanol/air (Koa) model:  6.5E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000484 
       Mackay model           :  0.00107 
       Octanol/air (Koa) model:  0.00517 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.8782 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.911 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000777 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  576.7
      Log Koc:  2.761 

 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 = 1.374 (BCF = 23.67)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.865E+004  hours   (777.2 days)
    Half-Life from Model Lake : 2.036E+005  hours   (8483 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0669          1.69         1000       
   Water     20.2            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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