ChemSpider 2D Image | 1-Isopropyl-4-piperidinone | C8H15NO

1-Isopropyl-4-piperidinone

  • Molecular FormulaC8H15NO
  • Average mass141.211 Da
  • Monoisotopic mass141.115356 Da
  • ChemSpider ID71633

More details:






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

1-Isopropyl-4-piperidinon [German] [ACD/IUPAC Name]
1-Isopropyl-4-piperidinone [ACD/IUPAC Name]
1-Isopropyl-4-pipéridinone [French] [ACD/IUPAC Name]
1-isopropyl-4-piperidinone|1-ISOPROPYL-4-PIPERIDONE
1-isopropylpiperidin-4-one
4-Piperidinone, 1-(1-methylethyl)- [ACD/Index Name]
5355-68-0 [RN]
[5355-68-0]
1-(1-methylethyl)-4-piperidone
1-(1'-Methylethyl)-4-piperidone
More...

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

MFCD00038035 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-29306]
    • Safety:

      20/21/22 Novochemy [NC-29306]
      20/21/36/37/39 Novochemy [NC-29306]
      26-37 Alfa Aesar A11480
      36/37/38 Alfa Aesar A11480
      GHS07; GHS09 Novochemy [NC-29306]
      H304; H332 Novochemy [NC-29306]
      H315-H319-H335 Alfa Aesar A11480
      IRRITANT Matrix Scientific 085606
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A11480
      P332+P313; P305+P351+P338 Novochemy [NC-29306]
      R22 Novochemy [NC-29306]
      Warning Alfa Aesar A11480
      Warning Novochemy [NC-29306]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A11480
  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 213.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 77.0±10.0 °C
Index of Refraction: 1.468
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.53
ACD/LogD (pH 5.5): -2.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.51
Polar Surface Area: 20 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 146.1±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) =  0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.218  (Modified Grain method)
    Subcooled liquid VP: 0.221 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):  5.071e+005
       log Kow used: 0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4272e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.988E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.26  (KowWin est)
  Log Kaw used:  -5.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4819
   Biowin2 (Non-Linear Model)     :   0.1581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6098  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3540
   Biowin6 (MITI Non-Linear Model):   0.3380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4357
 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):  29.5 Pa (0.221 mm Hg)
  Log Koa (Koawin est  ): 6.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-007 
       Octanol/air (Koa) model:  4.32E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.68E-006 
       Mackay model           :  8.14E-006 
       Octanol/air (Koa) model:  3.45E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.8522 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.834 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.91E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.73
      Log Koc:  1.501 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.75E+004  hours   (1146 days)
    Half-Life from Model Lake : 3.001E+005  hours   (1.25E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.102           1.67         1000       
   Water     50.9            900          1000       
   Soil      48.9            1.8e+003     1000       
   Sediment  0.0995          8.1e+003     0          
     Persistence Time: 657 hr




                    

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