ChemSpider 2D Image | Methyleugenolglycol | C11H16O4

Methyleugenolglycol

  • Molecular FormulaC11H16O4
  • Average mass212.242 Da
  • Monoisotopic mass212.104858 Da
  • ChemSpider ID105274

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

1,2-Propanediol, 3-(3,4-dimethoxyphenyl)- [ACD/Index Name]
26509-45-5 [RN]
3-(3,4-Dimethoxyphenyl)-1,2-propandiol [German] [ACD/IUPAC Name]
3-(3,4-Dimethoxyphenyl)-1,2-propanediol [ACD/IUPAC Name]
3-(3,4-Diméthoxyphényl)-1,2-propanediol [French] [ACD/IUPAC Name]
3-(3,4-dimethoxyphenyl)propane-1,2-diol
Methyleugenolglycol
2,3-Propanediol, 1-(3,4-dimethoxyphenyl)-
27353-57-7 [RN]
AC1L3LM5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI-942/13331556 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 381.4±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.4±3.0 kJ/mol
    Flash Point: 184.5±26.5 °C
    Index of Refraction: 1.536
    Molar Refractivity: 56.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.09
    ACD/LogD (pH 5.5): 0.68
    ACD/BCF (pH 5.5): 1.94
    ACD/KOC (pH 5.5): 55.94
    ACD/LogD (pH 7.4): 0.68
    ACD/BCF (pH 7.4): 1.94
    ACD/KOC (pH 7.4): 55.94
    Polar Surface Area: 59 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 182.2±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) =  0.57
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  344.71  (Adapted Stein & Brown method)
        Melting Pt (deg C):  106.12  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.77E-007  (Modified Grain method)
        Subcooled liquid VP: 3.6E-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):  1.231e+004
           log Kow used: 0.57 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  20041 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.90E-011  atm-m3/mole
       Group Method:   1.81E-012  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.309E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.57  (KowWin est)
      Log Kaw used:  -8.698  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.268
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2825
       Biowin2 (Non-Linear Model)     :   0.9993
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8590  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8861  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7620
       Biowin6 (MITI Non-Linear Model):   0.8398
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7506
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.00048 Pa (3.6E-006 mm Hg)
      Log Koa (Koawin est  ): 9.268
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00625 
           Octanol/air (Koa) model:  0.000455 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.184 
           Mackay model           :  0.333 
           Octanol/air (Koa) model:  0.0351 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  63.6025 E-12 cm3/molecule-sec
          Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.018 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.259 (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 = 0.500 (BCF = 3.162)
           log Kow used: 0.57 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.741E+007  hours   (7.253E+005 days)
        Half-Life from Model Lake : 1.899E+008  hours   (7.913E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       0.0014          4.04         1000       
       Water     37.2            360          1000       
       Soil      62.8            720          1000       
       Sediment  0.0704          3.24e+003    0          
         Persistence Time: 590 hr
    
    
    
    
                        

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