ChemSpider 2D Image | Ethyl hydroxy[7-hydroxy-6-(methoxymethoxy)-1,3-benzodioxol-4-yl]acetate | C13H16O8

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

  • Molecular FormulaC13H16O8
  • Average mass300.261 Da
  • Monoisotopic mass300.084503 Da
  • ChemSpider ID9834162

More details:

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

1,3-Benzodioxole-4-acetic acid, α,7-dihydroxy-6-(methoxymethoxy)-, ethyl ester [ACD/Index Name]
Ethyl hydroxy[7-hydroxy-6-(methoxymethoxy)-1,3-benzodioxol-4-yl]acetate [ACD/IUPAC Name]
Ethyl-hydroxy[7-hydroxy-6-(methoxymethoxy)-1,3-benzodioxol-4-yl]acetat [German] [ACD/IUPAC Name]
Hydroxy[7-hydroxy-6-(méthoxyméthoxy)-1,3-benzodioxol-4-yl]acétate d'éthyle [French] [ACD/IUPAC Name]
1,3-Benzodioxole-4-acetic acid, ??,7-dihydroxy-6-(methoxymethoxy)-, ethyl ester
874758-53-9 [RN]
CS-13638
ethyl 2-hydroxy-2-(7-hydroxy-6-(methoxymethoxy)benzo[d][1,3]dioxol-4-yl)acetate
ethyl 2-hydroxy-2-[7-hydroxy-6-(methoxymethoxy)-2H-1,3-benzodioxol-4-yl]acetate

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 452.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 169.6±22.2 °C
    Index of Refraction: 1.564
    Molar Refractivity: 69.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: -0.55
    ACD/LogD (pH 5.5): -0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 22.06
    ACD/LogD (pH 7.4): -0.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 20.65
    Polar Surface Area: 104 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 58.4±3.0 dyne/cm
    Molar Volume: 213.5±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) =  0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-009  (Modified Grain method)
    Subcooled liquid VP: 4.65E-008 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):  2.787e+004
       log Kow used: 0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51127 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.843E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.18  (KowWin est)
  Log Kaw used:  -13.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1017
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7091  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0342  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0930
   Biowin6 (MITI Non-Linear Model):   0.9598
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2087
 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):  6.2E-006 Pa (4.65E-008 mm Hg)
  Log Koa (Koawin est  ): 14.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.484 
       Octanol/air (Koa) model:  37.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.4824 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.96 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.141E+012  hours   (1.725E+011 days)
    Half-Life from Model Lake : 4.517E+013  hours   (1.882E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.09e-008       1.22         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 986 hr

    Click to predict properties on the Chemicalize site


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