ChemSpider 2D Image | Methyl 3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)propanoate | C12H16O6

Methyl 3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)propanoate

  • Molecular FormulaC12H16O6
  • Average mass256.252 Da
  • Monoisotopic mass256.094696 Da
  • ChemSpider ID21375969

More details:






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

3-Hydroxy-2-(4-hydroxy-3,5-diméthoxyphényl)propanoate de méthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, 4-hydroxy-α-(hydroxymethyl)-3,5-dimethoxy-, methyl ester [ACD/Index Name]
methyl 3-hydroxy-2-(3,5-dimethoxy-4-hydroxyphenyl)-propanoate
Methyl 3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)propanoate [ACD/IUPAC Name]
Methyl-3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)propanoat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 424.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 161.4±22.2 °C
Index of Refraction: 1.538
Molar Refractivity: 63.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.58
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.13
ACD/KOC (pH 5.5): 37.92
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.12
ACD/KOC (pH 7.4): 37.72
Polar Surface Area: 85 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 203.4±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) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-008  (Modified Grain method)
    Subcooled liquid VP: 8.3E-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):  4.737e+004
       log Kow used: 0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5649e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.872E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (KowWin est)
  Log Kaw used:  -13.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3928
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7983  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9618  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9667
   Biowin6 (MITI Non-Linear Model):   0.9372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0925
 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):  0.000111 Pa (8.3E-007 mm Hg)
  Log Koa (Koawin est  ): 14.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0271 
       Octanol/air (Koa) model:  38.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.495 
       Mackay model           :  0.684 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.9174 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.59 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.82
      Log Koc:  1.072 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.528E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.305  years  
  Kb Half-Life at pH 7:      23.051  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.749E+012  hours   (1.562E+011 days)
    Half-Life from Model Lake :  4.09E+013  hours   (1.704E+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       1.26e-008       1.24         1000       
   Water     38.2            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 584 hr




                    

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