ChemSpider 2D Image | 5-(Methoxymethoxy)-1,3-benzodioxol-4-ol | C9H10O5

5-(Methoxymethoxy)-1,3-benzodioxol-4-ol

  • Molecular FormulaC9H10O5
  • Average mass198.173 Da
  • Monoisotopic mass198.052826 Da
  • ChemSpider ID9587832

More details:

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

1,3-Benzodioxol-4-ol, 5-(methoxymethoxy)- [ACD/Index Name]
5-(Methoxymethoxy)-1,3-benzodioxol-4-ol [ACD/IUPAC Name]
5-(Methoxymethoxy)-1,3-benzodioxol-4-ol [German] [ACD/IUPAC Name]
5-(Méthoxyméthoxy)-1,3-benzodioxol-4-ol [French] [ACD/IUPAC Name]
244126-41-8 [RN]
4-hydroxy-5-(methoxymethoxy)-1,3-benzodioxole
5-(methoxymethoxy)-2H-1,3-benzodioxol-4-ol
5-(Methoxymethoxy)benzo[d][1,3]dioxol-4-ol
CS-14840
MFCD24713792

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 300.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.2±3.0 kJ/mol
    Flash Point: 135.6±27.9 °C
    Index of Refraction: 1.562
    Molar Refractivity: 47.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.24
    ACD/LogD (pH 5.5): 0.57
    ACD/BCF (pH 5.5): 1.60
    ACD/KOC (pH 5.5): 48.62
    ACD/LogD (pH 7.4): 0.55
    ACD/BCF (pH 7.4): 1.54
    ACD/KOC (pH 7.4): 46.84
    Polar Surface Area: 57 Å2
    Polarizability: 18.8±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 145.9±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000327 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):  4772
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3637.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-013  atm-m3/mole
   Group Method:   2.87E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.197E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -10.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8174
   Biowin2 (Non-Linear Model)     :   0.9881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6346  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8231  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8599
   Biowin6 (MITI Non-Linear Model):   0.8889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8291
 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):  0.0436 Pa (0.000327 mm Hg)
  Log Koa (Koawin est  ): 11.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88E-005 
       Octanol/air (Koa) model:  0.184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00248 
       Mackay model           :  0.00547 
       Octanol/air (Koa) model:  0.936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.5758 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00398 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.39
      Log Koc:  1.702 

 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 = 0.176 (BCF = 1.5)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      288.6  hours   (12.03 days)
    Half-Life from Model Lake :       3267  hours   (136.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.115           1.24         1000       
   Water     48              900          1000       
   Soil      51.7            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 588 hr

    Click to predict properties on the Chemicalize site


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