ChemSpider 2D Image | Meconin | C10H10O4

Meconin

  • Molecular FormulaC10H10O4
  • Average mass194.184 Da
  • Monoisotopic mass194.057907 Da
  • ChemSpider ID61717

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

1(3H)-Isobenzofuranone, 6,7-dimethoxy- [ACD/Index Name]
209-311-8 [EINECS]
569-31-3 [RN]
6,7-Dimethoxy-1(3H)-isobenzofuranone
6,7-dimethoxy-1,3-dihydroisobenzofuran-1-one
6,7-Dimethoxy-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
6,7-Dimethoxy-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
6,7-Diméthoxy-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
6,7-dimethoxyisobenzofuran-1(3H)-one
6,7-dimethoxyphthalide
More...

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

MK5R222CG0 [DBID]
AE-641/30608025 [DBID]
CDS1_002467 [DBID]
ChemDiv1_018723 [DBID]
DivK1c_003507 [DBID]
NSC 35547 [DBID]
NSC35547 [DBID]
UNII:MK5R222CG0 [DBID]
UNII-MK5R222CG0 [DBID]
ZINC00161294 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1650 (estimated with error: 89) NIST Spectra mainlib_194381, replib_379160, replib_8520, replib_243573
    • Retention Index (Normal Alkane):

      1768 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (0.5 min) ^ 99 0C/min -> 100 0C (1 min) ^ 15 0C/min -> 280 0C (20 min); CAS no: 569313; Active phase: 5 % Phenyl methyl siloxane; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Grigoriev, A.M.; Savchuk, S.A., Correlation of the parameters of screening libraries of the gas-chromatographic retention data, Rus. J. Anal. Chem. (Engl. Transl.), 65(4), 2010, 388-397, In original 400-409.) NIST Spectra nist ri
      1769 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (0.5 min) ^ 99 0C/min -> 100 0C (1 min) ^ 15 0C/min -> 280 0C (20 min); CAS no: 569313; Active phase: 5 % Phenyl methyl siloxane; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Grigoriev, A.M.; Savchuk, S.A., Correlation of the parameters of screening libraries of the gas-chromatographic retention data, Rus. J. Anal. Chem. (Engl. Transl.), 65(4), 2010, 388-397, In original 400-409.) NIST Spectra nist ri
      1765 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 160 C; End T: 320 C; End time: 6 min; CAS no: 569313; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.11 um; Data type: Normal alkane RI; Authors: Stromberg, L.; Lundberg, L.; Neumann, H.; Bobon, B.; Huizer, H.; van der Stelt, N.W., Heroin impurity profiling. A harmonization study for retrospective comparisons, Forensic Sci. Int., 114, 2000, 67-88.) 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: 404.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 185.1±28.8 °C
Index of Refraction: 1.548
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.85
ACD/KOC (pH 5.5): 91.33
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.85
ACD/KOC (pH 7.4): 91.33
Polar Surface Area: 45 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 154.1±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) =  0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-005  (Modified Grain method)
    MP  (exp database):  102.5 deg C
    Subcooled liquid VP: 0.00038 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):  2.31e+004
       log Kow used: 0.36 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2500 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  674.59 mg/L
    Wat Sol (Exper. database match) =  2500.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-008  atm-m3/mole
   Group Method:   7.05E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.356E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.36  (KowWin est)
  Log Kaw used:  -5.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0931
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7940  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9508  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8302
   Biowin6 (MITI Non-Linear Model):   0.8971
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0066
 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):  0.0507 Pa (0.00038 mm Hg)
  Log Koa (Koawin est  ): 6.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92E-005 
       Octanol/air (Koa) model:  3.09E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00213 
       Mackay model           :  0.00471 
       Octanol/air (Koa) model:  2.47E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5573 E-12 cm3/molecule-sec
      Half-Life =     0.609 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.310 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00342 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.7
      Log Koc:  1.630 

 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: 0.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1159  hours   (48.28 days)
    Half-Life from Model Lake : 1.276E+004  hours   (531.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.64            14.6         1000       
   Water     46              360          1000       
   Soil      52.3            720          1000       
   Sediment  0.086           3.24e+003    0          
     Persistence Time: 358 hr




                    

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