ChemSpider 2D Image | METHYL 2,4-DIHYDROXY-3,6-DIMETHYLBENZOATE | C10H12O4

METHYL 2,4-DIHYDROXY-3,6-DIMETHYLBENZOATE

  • Molecular FormulaC10H12O4
  • Average mass196.200 Da
  • Monoisotopic mass196.073563 Da
  • ChemSpider ID70804

More details:



Featured data source



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

Methyl 3,6-dimethylresorcylate
2,4-Dihydroxy-3,6-diméthylbenzoate de méthyle [French] [ACD/IUPAC Name]
2,4-Dihydroxy-3,6-dimethylbenzoic acid methyl ester
225-193-0 [EINECS]
4707-47-5 [RN]
Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester [ACD/Index Name]
METHYL 2,4-DIHYDROXY-3,6-DIMETHYLBENZOATE [ACD/IUPAC Name]
Methyl-2,4-dihydroxy-3,6-dimethylbenzoat [German] [ACD/IUPAC Name]
QR CQ B1 E1 DVO1 [WLN]
[4707-47-5]
More...

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

AIDS097062 [DBID]
AIDS-097062 [DBID]
CBDivE_016254 [DBID]
MLS000517295 [DBID]
SMR000127412 [DBID]
W523305_ALDRICH [DBID]
ZINC00239015 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      GHS07 Biosynth W-109992
      H315; H319; H335 Biosynth W-109992
      P261; P305+P351+P338 Biosynth W-109992
      Warning Biosynth W-109992
    • Compound Source:

      Major odoriferous constit. of oakmoss Evernia prunastri. Also found in Xylosma velutina and Dianella revoluta Zerenex Molecular [ZBioX-0291]
    • Bio Activity:

      Fungicide; Zerenex Molecular [ZBioX-0291]
  • Gas Chromatography
    • Retention Index (Kovats):

      1728 (estimated with error: 89) NIST Spectra mainlib_8685, replib_121403
    • Retention Index (Normal Alkane):

      1670 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; Start time: 2 min; CAS no: 4707475; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rapior, S.; Breheret, S.; Talou, T.; Bessiere, J.-M., Volatile flavor constituents of fresh Marasmius alliaceus (garlic Marasmius), J. Agric. Food Chem., 45, 1997, 820-825.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 360.7±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 143.9±15.8 °C
Index of Refraction: 1.570
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 93.20
ACD/KOC (pH 5.5): 893.78
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 87.86
ACD/KOC (pH 7.4): 842.57
Polar Surface Area: 67 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 156.7±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.03E-006  (Modified Grain method)
    Subcooled liquid VP: 4.4E-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):  310.6
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2818.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-010  atm-m3/mole
   Group Method:   3.15E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.181E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -7.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1693
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8689  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7359  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6922
   Biowin6 (MITI Non-Linear Model):   0.7386
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2508
 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):  0.00587 Pa (4.4E-005 mm Hg)
  Log Koa (Koawin est  ): 10.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000511 
       Octanol/air (Koa) model:  0.0173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0181 
       Mackay model           :  0.0393 
       Octanol/air (Koa) model:  0.581 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.7696 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0287 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  579.3
      Log Koc:  2.763 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.762E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.612  years  
  Kb Half-Life at pH 7:      46.120  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.778 (BCF = 59.96)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.424E+006  hours   (5.932E+004 days)
    Half-Life from Model Lake : 1.553E+007  hours   (6.472E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.00953         1.28         1000       
   Water     17.1            360          1000       
   Soil      82.5            720          1000       
   Sediment  0.435           3.24e+003    0          
     Persistence Time: 742 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form