ChemSpider 2D Image | 3-Isobutylamino-5-p-tolyl-cyclohex-2-enone | C17H23NO

3-Isobutylamino-5-p-tolyl-cyclohex-2-enone

  • Molecular FormulaC17H23NO
  • Average mass257.371 Da
  • Monoisotopic mass257.177979 Da
  • ChemSpider ID2161291

More details:

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

2-Cyclohexen-1-one, 5-(4-methylphenyl)-3-[(2-methylpropyl)amino]- [ACD/Index Name]
3-(Isobutylamino)-5-(4-methylphenyl)-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
3-(Isobutylamino)-5-(4-methylphenyl)-2-cyclohexen-1-one [ACD/IUPAC Name]
3-(Isobutylamino)-5-(4-méthylphényl)-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
3-(Isobutylamino)-5-(4-methylphenyl)cyclohex-2-en-1-one
3-Isobutylamino-5-p-tolyl-cyclohex-2-enone
333325-95-4 [RN]
5-(4-methylphenyl)-3-(2-methylpropylamino)cyclohex-2-en-1-one
5-(4-methylphenyl)-3-[(2-methylpropyl)amino]cyclohex-2-en-1-one
MFCD01949080

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

BAS 02232288 [DBID]
MLS000560841 [DBID]
SMR000177478 [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: 391.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.1±3.0 kJ/mol
    Flash Point: 133.0±28.0 °C
    Index of Refraction: 1.544
    Molar Refractivity: 79.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.74
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 222.57
    ACD/KOC (pH 5.5): 1248.63
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 601.53
    ACD/KOC (pH 7.4): 3374.70
    Polar Surface Area: 29 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 39.2±5.0 dyne/cm
    Molar Volume: 250.4±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-006  (Modified Grain method)
    Subcooled liquid VP: 5.12E-005 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):  117
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.176 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 :   2.36E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.491E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -7.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8950
   Biowin2 (Non-Linear Model)     :   0.7622
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4827  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2073
   Biowin6 (MITI Non-Linear Model):   0.0805
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8259
 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):  0.00683 Pa (5.12E-005 mm Hg)
  Log Koa (Koawin est  ): 10.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000439 
       Octanol/air (Koa) model:  0.0172 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0156 
       Mackay model           :  0.034 
       Octanol/air (Koa) model:  0.579 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.9089 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): 0.0248 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8610
      Log Koc:  3.935 

 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 = 2.251 (BCF = 178.1)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.98E+005  hours   (1.658E+004 days)
    Half-Life from Model Lake : 4.342E+006  hours   (1.809E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.0141          1.69         1000       
   Water     12.4            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  1.96            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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