ChemSpider 2D Image | Methyl 2,2-dimethyl-3-(2-oxocyclohexyl)-3-phenylpropanoate | C18H24O3

Methyl 2,2-dimethyl-3-(2-oxocyclohexyl)-3-phenylpropanoate

  • Molecular FormulaC18H24O3
  • Average mass288.381 Da
  • Monoisotopic mass288.172546 Da
  • ChemSpider ID2035158

More details:






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

2,2-Diméthyl-3-(2-oxocyclohexyl)-3-phénylpropanoate de méthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α,α-dimethyl-β-(2-oxocyclohexyl)-, methyl ester [ACD/Index Name]
Methyl 2,2-dimethyl-3-(2-oxocyclohexyl)-3-phenylpropanoate [ACD/IUPAC Name]
Methyl-2,2-dimethyl-3-(2-oxocyclohexyl)-3-phenylpropanoat [German] [ACD/IUPAC Name]
681469-66-9 [RN]
AC1MBOV8
AGN-PC-0KKJSA
AKOS004908835
MFCD02113137

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 393.2±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±3.0 kJ/mol
    Flash Point: 170.4±20.4 °C
    Index of Refraction: 1.523
    Molar Refractivity: 81.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 521.34
    ACD/KOC (pH 5.5): 3065.60
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 521.34
    ACD/KOC (pH 7.4): 3065.60
    Polar Surface Area: 43 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 40.9±3.0 dyne/cm
    Molar Volume: 268.1±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) =  4.08
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  371.22  (Adapted Stein & Brown method)
        Melting Pt (deg C):  119.14  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.8E-006  (Modified Grain method)
        Subcooled liquid VP: 4.12E-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):  4.695
           log Kow used: 4.08 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  15.878 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.05E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.879E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.08  (KowWin est)
      Log Kaw used:  -5.904  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.984
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7901
       Biowin2 (Non-Linear Model)     :   0.9606
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4146  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4213  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5072
       Biowin6 (MITI Non-Linear Model):   0.4054
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7378
     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):  0.00549 Pa (4.12E-005 mm Hg)
      Log Koa (Koawin est  ): 9.984
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000546 
           Octanol/air (Koa) model:  0.00237 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0193 
           Mackay model           :  0.0419 
           Octanol/air (Koa) model:  0.159 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  27.9210 E-12 cm3/molecule-sec
          Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.597 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0306 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2364
          Log Koc:  3.374 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  7.083E-005  L/mol-sec
      Kb Half-Life at pH 8:     310.093  years  
      Kb Half-Life at pH 7:    3100.929  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.442 (BCF = 276.7)
           log Kow used: 4.08 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  3.26E+004  hours   (1358 days)
        Half-Life from Model Lake : 3.558E+005  hours   (1.482E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              33.85  percent
        Total biodegradation:        0.35  percent
        Total sludge adsorption:    33.50  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       0.133           9.19         1000       
       Water     13.1            900          1000       
       Soil      83              1.8e+003     1000       
       Sediment  3.73            8.1e+003     0          
         Persistence Time: 1.49e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement