ChemSpider 2D Image | Methyl 4-[bis(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl]benzoate | C25H30O6

Methyl 4-[bis(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl]benzoate

  • Molecular FormulaC25H30O6
  • Average mass426.502 Da
  • Monoisotopic mass426.204254 Da
  • ChemSpider ID2210008

More details:

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

4-[Bis(2-hydroxy-4,4-diméthyl-6-oxo-1-cyclohexén-1-yl)méthyl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[bis(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl]-, methyl ester [ACD/Index Name]
Methyl 4-[bis(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl]benzoate [ACD/IUPAC Name]
Methyl-4-[bis(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl)methyl]benzoat [German] [ACD/IUPAC Name]
4-[Bis-(2-hydroxy-4,4-dimethyl-6-oxo-cyclohex-1-enyl)-methyl]-benzoic acid methyl ester
690991-22-1 [RN]
methyl 4-(bis(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)methyl)benzoate
methyl 4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)methyl]benzoate
methyl 4-[bis(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]benzoate

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

ZINC04648430 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 586.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.1±3.0 kJ/mol
    Flash Point: 195.5±23.6 °C
    Index of Refraction: 1.585
    Molar Refractivity: 115.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.65
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 5.74
    ACD/KOC (pH 5.5): 34.12
    ACD/LogD (pH 7.4): -0.60
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 101 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 344.8±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-016  (Modified Grain method)
    Subcooled liquid VP: 6.18E-014 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):  0.2957
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020217 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.549E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -12.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7366
   Biowin2 (Non-Linear Model)     :   0.3757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1727  (months      )
   Biowin4 (Primary Survey Model) :   3.3004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5841
   Biowin6 (MITI Non-Linear Model):   0.2532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5198
 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):  8.24E-012 Pa (6.18E-014 mm Hg)
  Log Koa (Koawin est  ): 17.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.64E+005 
       Octanol/air (Koa) model:  7.45E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.6138 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.307 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.09
      Log Koc:  1.233 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.936E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.135  years  
  Kb Half-Life at pH 7:      11.347  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.771 (BCF = 590.6)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.633E+011  hours   (1.93E+010 days)
    Half-Life from Model Lake : 5.054E+012  hours   (2.106E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.0152          0.637        1000       
   Water     11.5            1.44e+003    1000       
   Soil      76.9            2.88e+003    1000       
   Sediment  11.6            1.3e+004     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement