ChemSpider 2D Image | (3R)-6,8-Dimethoxy-3-methyl-3,4-dihydro-1H-isochromen-1-one | C12H14O4

(3R)-6,8-Dimethoxy-3-methyl-3,4-dihydro-1H-isochromen-1-one

  • Molecular FormulaC12H14O4
  • Average mass222.237 Da
  • Monoisotopic mass222.089203 Da
  • ChemSpider ID8506584
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3R)-6,8-Dimethoxy-3-methyl-3,4-dihydro-1H-isochromen-1-on [German] [ACD/IUPAC Name]
(3R)-6,8-Dimethoxy-3-methyl-3,4-dihydro-1H-isochromen-1-one [ACD/IUPAC Name]
(3R)-6,8-Diméthoxy-3-méthyl-3,4-dihydro-1H-isochromén-1-one [French] [ACD/IUPAC Name]
1H-2-Benzopyran-1-one, 3,4-dihydro-6,8-dimethoxy-3-methyl-, (3R)- [ACD/Index Name]
(R)-3,4-Dihydro-6,8-dimethoxy-3-methyl-1H-2-benzopyran-1-one
15766-71-9 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 409.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 185.0±28.8 °C
Index of Refraction: 1.519
Molar Refractivity: 58.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.89
ACD/KOC (pH 5.5): 538.33
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.89
ACD/KOC (pH 7.4): 538.33
Polar Surface Area: 45 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 191.8±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000117 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):  1002
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.85E-008  atm-m3/mole
   Group Method:   3.62E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.253E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -5.494  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.274
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1344
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6572  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8418  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7596
   Biowin6 (MITI Non-Linear Model):   0.7766
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8521
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0156 Pa (0.000117 mm Hg)
  Log Koa (Koawin est  ): 7.274
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000192 
       Octanol/air (Koa) model:  4.61E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0069 
       Mackay model           :  0.0152 
       Octanol/air (Koa) model:  0.000369 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.7932 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.011 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  125
      Log Koc:  2.097 

 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 = 0.674 (BCF = 4.724)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      242.6  hours   (10.11 days)
    Half-Life from Model Lake :       2772  hours   (115.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0927          1.24         1000       
   Water     35.9            900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 710 hr




                    

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