ChemSpider 2D Image | 3-Methoxy-4-hydroxyphenylglycolaldehyde | C9H10O4

3-Methoxy-4-hydroxyphenylglycolaldehyde

  • Molecular FormulaC9H10O4
  • Average mass182.173 Da
  • Monoisotopic mass182.057907 Da
  • ChemSpider ID389601

More details:

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

(2R)-2-Hydroxy-2-(4-Hydroxy-3-Methoxy-Phenyl)Acetaldehyde
17592-23-3 [RN]
3-Methoxy-4-hydroxyphenylglycolaldehyde
Benzeneacetaldehyde, α,4-dihydroxy-3-methoxy- [ACD/Index Name]
Hydroxy(4-hydroxy-3-methoxyphenyl)acetaldehyd [German] [ACD/IUPAC Name]
Hydroxy(4-hydroxy-3-methoxyphenyl)acetaldehyde [ACD/IUPAC Name]
Hydroxy(4-hydroxy-3-méthoxyphényl)acétaldéhyde [French] [ACD/IUPAC Name]
2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetaldehyde
2-HYDROXY-2-(4-HYDROXY-3-METHOXY-PHENYL)ACETALDEHYDE
4-Hydroxy-3-methoxy Mandelaldehyde
More...

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

C05583 [DBID]
MFB1WL49SZ [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of glycolaldehydes that is 3,4-dihydroxymandelaldehyde in which the hydroxy group at position 4 is replaced by a methoxy group. ChEBI CHEBI:27932

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

Density: 1.3±0.1 g/cm3
Boiling Point: 341.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 139.1±21.4 °C
Index of Refraction: 1.571
Molar Refractivity: 46.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.13
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.28
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.12
Polar Surface Area: 67 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 140.3±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) =  -0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-006  (Modified Grain method)
    Subcooled liquid VP: 2E-005 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):  6.263e+005
       log Kow used: -0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.301E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.65  (KowWin est)
  Log Kaw used:  -9.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.017
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3519
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9771  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0278  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0175
   Biowin6 (MITI Non-Linear Model):   0.9698
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0174
 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):  0.00267 Pa (2E-005 mm Hg)
  Log Koa (Koawin est  ): 9.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  0.000255 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.039 
       Mackay model           :  0.0826 
       Octanol/air (Koa) model:  0.02 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.0841 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.067 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0608 (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: -0.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.502E+008  hours   (6.26E+006 days)
    Half-Life from Model Lake : 1.639E+009  hours   (6.829E+007 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       0.000129        4.14         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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