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Search term: MF = 'C_{18}H_{24}O_{7}'
ChemSpider 2D Image | Ethyl [2-(5,5-dimethyl-1,3-dioxan-2-yl)-4,5-dimethoxyphenyl](oxo)acetate | C18H24O7

Ethyl [2-(5,5-dimethyl-1,3-dioxan-2-yl)-4,5-dimethoxyphenyl](oxo)acetate

  • Molecular FormulaC18H24O7
  • Average mass352.379 Da
  • Monoisotopic mass352.152191 Da
  • ChemSpider ID9112309

More details:

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

[2-(5,5-Diméthyl-1,3-dioxan-2-yl)-4,5-diméthoxyphényl](oxo)acétate d'éthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 2-(5,5-dimethyl-1,3-dioxan-2-yl)-4,5-dimethoxy-α-oxo-, ethyl ester [ACD/Index Name]
Ethyl [2-(5,5-dimethyl-1,3-dioxan-2-yl)-4,5-dimethoxyphenyl](oxo)acetate [ACD/IUPAC Name]
Ethyl-[2-(5,5-dimethyl-1,3-dioxan-2-yl)-4,5-dimethoxyphenyl](oxo)acetat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 465.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 203.3±28.8 °C
Index of Refraction: 1.497
Molar Refractivity: 89.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 38.19
ACD/KOC (pH 5.5): 472.06
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 38.19
ACD/KOC (pH 7.4): 472.06
Polar Surface Area: 80 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 307.2±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.46E-008  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  62.31
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.551E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -10.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1391
   Biowin2 (Non-Linear Model)     :   0.1191
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2150  (months      )
   Biowin4 (Primary Survey Model) :   3.5496  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5661
   Biowin6 (MITI Non-Linear Model):   0.2955
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2544
 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):  0.000291 Pa (2.18E-006 mm Hg)
  Log Koa (Koawin est  ): 13.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0103 
       Octanol/air (Koa) model:  2.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.272 
       Mackay model           :  0.452 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.0005 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.362 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.088 (BCF = 12.25)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.189E+009  hours   (9.122E+007 days)
    Half-Life from Model Lake : 2.388E+010  hours   (9.952E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       4.58e-006       3.95         1000       
   Water     17.1            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 2.21e+003 hr

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