ChemSpider 2D Image | 6-methoxymellein | C11H12O4

6-methoxymellein

  • Molecular FormulaC11H12O4
  • Average mass208.211 Da
  • Monoisotopic mass208.073563 Da
  • ChemSpider ID83993

More details:

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

1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-6-methoxy-3-methyl- [ACD/Index Name]
2,4-Dihydro-8-hydroxy-6-methoxy-3-methyl-1H-2-benzopyran-1-one
3,4-Dihydro-8-hydroxy-6-methoxy-3-methyl-1H-2-benzopyran-1-one
3-Methyl-6-methoxy-8-hydroxy-3,4-dihydroisocoumarin
6803-02-7 [RN]
6-methoxymellein [Wiki]
8-Hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromen-1-on [German] [ACD/IUPAC Name]
8-Hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromen-1-one [ACD/IUPAC Name]
8-Hydroxy-6-méthoxy-3-méthyl-3,4-dihydro-1H-isochromén-1-one [French] [ACD/IUPAC Name]
Isocoumarin, 3,4-dihydro-8-hydroxy-6-methoxy-3-methyl-
More...

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

424N0263W4 [DBID]
C02381 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 444.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 180.2±22.2 °C
Index of Refraction: 1.556
Molar Refractivity: 53.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 102.56
ACD/KOC (pH 5.5): 957.29
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.73
ACD/KOC (pH 7.4): 949.58
Polar Surface Area: 56 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 166.2±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-006  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  1152
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  236.51 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 :   1.74E-007  atm-m3/mole
   Group Method:   5.48E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.186E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -5.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1250
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8027  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8246  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6699
   Biowin6 (MITI Non-Linear Model):   0.6894
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8343
 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):  0.00212 Pa (1.59E-005 mm Hg)
  Log Koa (Koawin est  ): 7.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  1.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0486 
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  0.000833 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.1036 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0752 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  284.3
      Log Koc:  2.454 

 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 = 1.209 (BCF = 16.18)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4857  hours   (202.4 days)
    Half-Life from Model Lake : 5.311E+004  hours   (2213 days)

 Removal In Wastewater Treatment:
    Total removal:               3.05  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.129           1.25         1000       
   Water     27.3            360          1000       
   Soil      72.4            720          1000       
   Sediment  0.184           3.24e+003    0          
     Persistence Time: 449 hr

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