ChemSpider 2D Image | Sparassol | C10H12O4

Sparassol

  • Molecular FormulaC10H12O4
  • Average mass196.200 Da
  • Monoisotopic mass196.073563 Da
  • ChemSpider ID518393

More details:



Featured data source



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

2-Hydroxy-4-méthoxy-6-méthylbenzoate de méthyle [French] [ACD/IUPAC Name]
2-Hydroxy-4-methoxy-6-methylbenzoic Acid Methyl Ester
4-Methoxy-2,6-cresotic Acid Methyl Ester
520-43-4 [RN]
Benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, methyl ester [ACD/Index Name]
Methyl 2-hydroxy-4-methoxy-6-methylbenzoate [ACD/IUPAC Name]
Methyl-2-hydroxy-4-methoxy-6-methylbenzoat [German] [ACD/IUPAC Name]
Orsellinic Acid Methyl Ester 4-Methyl Ether
Sparassol
2-hydroxy-4-methoxy-6-methyl-benzoic acid methyl ester
More...

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

49LGW9K0EH [DBID]
KBio3_001208 [DBID]
KBioGR_001562 [DBID]
SDCCGMLS-0066908.P001 [DBID]
SPBio_000328 [DBID]
Spectrum2_000404 [DBID]
Spectrum3_000264 [DBID]
Spectrum4_000951 [DBID]
UNII:49LGW9K0EH [DBID]
UNII-49LGW9K0EH [DBID]
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1583 (estimated with error: 89) NIST Spectra mainlib_187997
    • Retention Index (Normal Alkane):

      1550 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 45C =>3C/min =>175C =>15C/min=> 300C (10min); CAS no: 520434; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Figueiredo, A.C.; Sim-Sim, M.; Costa, M.M.; Barroso, J.G.; Pedro, L.G.; Esquivel, M.G.; Gutierres, F.; Lobo, C.; Fontinha, S., Comparison of the essential oil composition of four Plagiochila species: P. bifaria, P. maderensis, P. retrorsa and P. stricta, Flavour Fragr. J., 20, 2005, 703-709.) NIST Spectra nist ri
      1546 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 275 C; End time: 10 min; Start time: 2 min; CAS no: 520434; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.12 um; Data type: Normal alkane RI; Authors: Rycroft, D.S.; Cole, W.J.; Aslam, N.; Lamont, Y.M.; Gabriel, R., Killarniensolide, methyl orsellinates and 9,10-dihydrophenanthrenes from the liverwort Plagiochila killarniensis from Scotland and the Azores, Phytochemistry, 50, 1999, 1167-1173.) NIST Spectra nist ri
    • Retention Index (Linear):

      1555 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 520434; Active phase: DB-5; Data type: Linear RI; Authors: Konig, W.A.; Joulain, D.; Hochmuth, D.H., GC/MS Library: Terpenoids and Related Constituents of Essential Oils, 2006.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 302.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.4±3.0 kJ/mol
Flash Point: 116.4±20.0 °C
Index of Refraction: 1.532
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.29
ACD/KOC (pH 5.5): 803.41
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 79.65
ACD/KOC (pH 7.4): 797.02
Polar Surface Area: 56 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 166.0±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000163  (Modified Grain method)
    Subcooled liquid VP: 0.000624 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):  302.3
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  769.37 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 :   2.97E-007  atm-m3/mole
   Group Method:   1.94E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.392E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -4.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1307
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8292  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8419  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7903
   Biowin6 (MITI Non-Linear Model):   0.8462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5449
 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):  0.0832 Pa (0.000624 mm Hg)
  Log Koa (Koawin est  ): 8.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E-005 
       Octanol/air (Koa) model:  3.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0013 
       Mackay model           :  0.00288 
       Octanol/air (Koa) model:  0.00274 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.3232 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  150.9
      Log Koc:  2.179 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.196E-002  L/mol-sec
  Kb Half-Life at pH 8:     191.198  days   
  Kb Half-Life at pH 7:       5.235  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.788 (BCF = 61.44)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2763  hours   (115.1 days)
    Half-Life from Model Lake : 3.026E+004  hours   (1261 days)

 Removal In Wastewater Treatment:
    Total removal:               8.21  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.128           1.28         1000       
   Water     24.9            360          1000       
   Soil      74.3            720          1000       
   Sediment  0.645           3.24e+003    0          
     Persistence Time: 464 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form