ChemSpider 2D Image | [6-(Hydroxymethyl)-1,3-benzodioxol-5-yl](3,4,5-trimethoxyphenyl)methanol | C18H20O7

[6-(Hydroxymethyl)-1,3-benzodioxol-5-yl](3,4,5-trimethoxyphenyl)methanol

  • Molecular FormulaC18H20O7
  • Average mass348.347 Da
  • Monoisotopic mass348.120911 Da
  • ChemSpider ID3344852

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

[6-(Hydroxymethyl)-1,3-benzodioxol-5-yl](3,4,5-trimethoxyphenyl)methanol [ACD/IUPAC Name]
[6-(Hydroxymethyl)-1,3-benzodioxol-5-yl](3,4,5-trimethoxyphenyl)methanol [German] [ACD/IUPAC Name]
[6-(Hydroxyméthyl)-1,3-benzodioxol-5-yl](3,4,5-triméthoxyphényl)méthanol [French] [ACD/IUPAC Name]
1,3-Benzodioxole-5,6-dimethanol, α5-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-(3,4,5-trimethoxyphenyl)methanol
82792-83-4 [RN]
AC1N4ODJ
AGN-PC-0L5W54
MCULE-4662416755
MolPort-002-799-430
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AC-776/15493107 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 532.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 275.7±30.1 °C
    Index of Refraction: 1.595
    Molar Refractivity: 89.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.15
    ACD/LogD (pH 5.5): 1.30
    ACD/BCF (pH 5.5): 5.75
    ACD/KOC (pH 5.5): 121.75
    ACD/LogD (pH 7.4): 1.30
    ACD/BCF (pH 7.4): 5.75
    ACD/KOC (pH 7.4): 121.75
    Polar Surface Area: 87 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 264.1±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-012  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  194.6
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.396 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.216E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -14.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5587
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4587  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9896  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9626
   Biowin6 (MITI Non-Linear Model):   0.8812
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2770
 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):  2.01E-008 Pa (1.51E-010 mm Hg)
  Log Koa (Koawin est  ): 15.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  149 
       Octanol/air (Koa) model:  2.08E+003 
   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 = 215.0156 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 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    :  554.2
      Log Koc:  2.744 

 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 = 0.014 (BCF = 1.033)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.428E+012  hours   (2.678E+011 days)
    Half-Life from Model Lake : 7.012E+013  hours   (2.922E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       1.42e-005       1.19         1000       
   Water     27.5            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


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