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Search term: CHJNWOMSFMONSK (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 3-(Benzylamino)-2-butyryl-5,5-dimethyl-2-cyclohexen-1-one | C19H25NO2

3-(Benzylamino)-2-butyryl-5,5-dimethyl-2-cyclohexen-1-one

  • Molecular FormulaC19H25NO2
  • Average mass299.407 Da
  • Monoisotopic mass299.188538 Da
  • ChemSpider ID689366

More details:

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

2-Cyclohexen-1-one, 5,5-dimethyl-2-(1-oxobutyl)-3-[(phenylmethyl)amino]- [ACD/Index Name]
3-(Benzylamino)-2-butyryl-5,5-dimethyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
3-(Benzylamino)-2-butyryl-5,5-dimethyl-2-cyclohexen-1-one [ACD/IUPAC Name]
3-(Benzylamino)-2-butyryl-5,5-diméthyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
3-(Benzylamino)-2-butyryl-5,5-dimethylcyclohex-2-en-1-one
3-(benzylamino)-2-butanoyl-5,5-dimethylcyclohex-2-en-1-one
370872-10-9 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 457.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 150.9±28.9 °C
    Index of Refraction: 1.545
    Molar Refractivity: 88.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.72
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 258.89
    ACD/KOC (pH 5.5): 1719.94
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 337.99
    ACD/KOC (pH 7.4): 2245.51
    Polar Surface Area: 46 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 41.8±5.0 dyne/cm
    Molar Volume: 279.3±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-007  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  165.5
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.87 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 :   1.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.047E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -10.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7167
   Biowin2 (Non-Linear Model)     :   0.2762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3269  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2827
   Biowin6 (MITI Non-Linear Model):   0.0780
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7977
 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):  0.000535 Pa (4.01E-006 mm Hg)
  Log Koa (Koawin est  ): 13.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00561 
       Octanol/air (Koa) model:  11.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.169 
       Mackay model           :  0.31 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.0078 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.937 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): 0.239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2652
      Log Koc:  3.424 

 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 = 1.898 (BCF = 79.11)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.443E+008  hours   (3.518E+007 days)
    Half-Life from Model Lake :  9.21E+009  hours   (3.838E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       1.12e-005       1.74         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.631           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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