ChemSpider 2D Image | 2-Butyryl-3-(heptylamino)-5,5-dimethyl-2-cyclohexen-1-one | C19H33NO2

2-Butyryl-3-(heptylamino)-5,5-dimethyl-2-cyclohexen-1-one

  • Molecular FormulaC19H33NO2
  • Average mass307.471 Da
  • Monoisotopic mass307.251129 Da
  • ChemSpider ID2112201

More details:

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

2-Butyryl-3-(heptylamino)-5,5-dimethyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
2-Butyryl-3-(heptylamino)-5,5-dimethyl-2-cyclohexen-1-one [ACD/IUPAC Name]
2-Butyryl-3-(heptylamino)-5,5-diméthyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
2-Cyclohexen-1-one, 3-(heptylamino)-5,5-dimethyl-2-(1-oxobutyl)- [ACD/Index Name]
2-butanoyl-3-(heptylamino)-5,5-dimethylcyclohex-2-en-1-one
309251-83-0 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 430.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.6±3.0 kJ/mol
    Flash Point: 124.4±28.9 °C
    Index of Refraction: 1.487
    Molar Refractivity: 91.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 4.88
    ACD/BCF (pH 5.5): 2546.07
    ACD/KOC (pH 5.5): 7900.76
    ACD/LogD (pH 7.4): 5.16
    ACD/BCF (pH 7.4): 4883.11
    ACD/KOC (pH 7.4): 15152.87
    Polar Surface Area: 46 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 35.8±5.0 dyne/cm
    Molar Volume: 317.5±5.0 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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-007  (Modified Grain method)
    Subcooled liquid VP: 9.05E-006 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):  12.99
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4991 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 :   8.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.632E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -8.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6932
   Biowin2 (Non-Linear Model)     :   0.2625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5854  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5186  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5702
   Biowin6 (MITI Non-Linear Model):   0.3583
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7728
 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):  0.00121 Pa (9.05E-006 mm Hg)
  Log Koa (Koawin est  ): 13.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00249 
       Octanol/air (Koa) model:  3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0824 
       Mackay model           :  0.166 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.1288 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.909 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): 0.124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2596
      Log Koc:  3.414 

 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 = 1.852 (BCF = 71.14)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  8.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.26E+007  hours   (5.249E+005 days)
    Half-Life from Model Lake : 1.374E+008  hours   (5.726E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.000601        1.69         1000       
   Water     9.74            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  9.38            8.1e+003     0          
     Persistence Time: 2.02e+003 hr

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