ChemSpider 2D Image | Ethyl hydroxy[6-(methoxymethoxy)-7-methyl-1,3-benzodioxol-4-yl]acetate | C14H18O7

Ethyl hydroxy[6-(methoxymethoxy)-7-methyl-1,3-benzodioxol-4-yl]acetate

  • Molecular FormulaC14H18O7
  • Average mass298.289 Da
  • Monoisotopic mass298.105255 Da
  • ChemSpider ID9876848

More details:

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

1,3-Benzodioxole-4-acetic acid, α-hydroxy-6-(methoxymethoxy)-7-methyl-, ethyl ester [ACD/Index Name]
874758-55-1 [RN]
Ethyl hydroxy[6-(methoxymethoxy)-7-methyl-1,3-benzodioxol-4-yl]acetate [ACD/IUPAC Name]
Ethyl-hydroxy[6-(methoxymethoxy)-7-methyl-1,3-benzodioxol-4-yl]acetat [German] [ACD/IUPAC Name]
Hydroxy[6-(méthoxyméthoxy)-7-méthyl-1,3-benzodioxol-4-yl]acétate d'éthyle [French] [ACD/IUPAC Name]
ethyl 2-hydroxy-2-(6-(methoxymethoxy)-7-methylbenzo[d][1,3]dioxol-4-yl)acetate
ethyl 2-hydroxy-2-[6-(methoxymethoxy)-7-methyl-2H-1,3-benzodioxol-4-yl]acetate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 426.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 156.0±22.2 °C
Index of Refraction: 1.539
Molar Refractivity: 72.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.51
ACD/KOC (pH 5.5): 102.29
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.51
ACD/KOC (pH 7.4): 102.29
Polar Surface Area: 83 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 231.3±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-008  (Modified Grain method)
    Subcooled liquid VP: 2.25E-007 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):  2294
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  532.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.259E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -9.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0415
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5823  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9289  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0761
   Biowin6 (MITI Non-Linear Model):   0.9548
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7562
 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):  3E-005 Pa (2.25E-007 mm Hg)
  Log Koa (Koawin est  ): 11.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  0.0665 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.783 
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  0.842 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.4784 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.836 (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]:
  Total Kb for pH > 8 at 25 deg C :  4.727E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.970  days   
  Kb Half-Life at pH 7:     169.700  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.224 (BCF = 0.5966)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.889E+008  hours   (1.621E+007 days)
    Half-Life from Model Lake : 4.243E+009  hours   (1.768E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.00016         1.22         1000       
   Water     33.7            900          1000       
   Soil      66.2            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement