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Search term: MF = 'C_{27}H_{34}O_{7}'
ChemSpider 2D Image | 5-[Bis(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-2-methoxybenzyl acetate | C27H34O7

5-[Bis(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-2-methoxybenzyl acetate

  • Molecular FormulaC27H34O7
  • Average mass470.555 Da
  • Monoisotopic mass470.230438 Da
  • ChemSpider ID2983663

More details:

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

1,3-Cyclohexanedione, 2,2'-[[3-[(acetyloxy)methyl]-4-methoxyphenyl]methylene]bis[5,5-dimethyl- [ACD/Index Name]
5-[Bis(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-2-methoxybenzyl acetate [ACD/IUPAC Name]
5-[Bis(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-2-methoxybenzyl-acetat [German] [ACD/IUPAC Name]
Acétate de 5-[bis(4,4-diméthyl-2,6-dioxocyclohexyl)méthyl]-2-méthoxybenzyle [French] [ACD/IUPAC Name]
[5-[bis(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-2-methoxyphenyl]methyl acetate
304873-01-6 [RN]
5-(bis(4,4-dimethyl-2,6-dioxocyclohexyl)methyl)-2-methoxybenzyl acetate

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 615.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.3±3.0 kJ/mol
    Flash Point: 261.3±31.5 °C
    Index of Refraction: 1.527
    Molar Refractivity: 124.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.62
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 10.41
    ACD/KOC (pH 5.5): 94.19
    ACD/LogD (pH 7.4): 0.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.45
    Polar Surface Area: 104 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 404.1±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.69E-013  (Modified Grain method)
    Subcooled liquid VP: 1.96E-010 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):  0.1891
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.415 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.191E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -16.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5437
   Biowin2 (Non-Linear Model)     :   0.1164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6524  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0106  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5228
   Biowin6 (MITI Non-Linear Model):   0.1351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3037
 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):  2.61E-008 Pa (1.96E-010 mm Hg)
  Log Koa (Koawin est  ): 21.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  115 
       Octanol/air (Koa) model:  4.35E+008 
   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 =  70.2004 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.828 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.521E+004
      Log Koc:  4.547 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.047E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.824  days   
  Kb Half-Life at pH 7:     198.236  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.696 (BCF = 496.2)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.578E+015  hours   (1.491E+014 days)
    Half-Life from Model Lake : 3.903E+016  hours   (1.626E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       4.4e-009        3.66         1000       
   Water     3.67            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  4.48            3.89e+004    0          
     Persistence Time: 8.48e+003 hr

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