ChemSpider 2D Image | 7-Methoxy-4,4-dimethyl-1H-isochromene-1,3(4H)-dione | C12H12O4

7-Methoxy-4,4-dimethyl-1H-isochromene-1,3(4H)-dione

  • Molecular FormulaC12H12O4
  • Average mass220.221 Da
  • Monoisotopic mass220.073563 Da
  • ChemSpider ID9674331

More details:

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

12667235 [Beilstein]
1H-2-Benzopyran-1,3(4H)-dione, 7-methoxy-4,4-dimethyl- [ACD/Index Name]
55974-25-9 [RN]
7-Methoxy-4,4-dimethyl-1,3-isochromandione
7-Methoxy-4,4-dimethyl-1H-2-benzopyran-1,3(4H)-dione
7-Methoxy-4,4-dimethyl-1H-isochromen-1,3(4H)-dion [German] [ACD/IUPAC Name]
7-Methoxy-4,4-dimethyl-1H-isochromene-1,3(4H)-dione [ACD/IUPAC Name]
7-Méthoxy-4,4-diméthyl-1H-isochromène-1,3(4H)-dione [French] [ACD/IUPAC Name]
[55974-25-9] [RN]
7-METHOXY-4,4-DIMETHYL-2-BENZOPYRAN-1,3-DIONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 366.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.3±3.0 kJ/mol
    Flash Point: 164.4±27.9 °C
    Index of Refraction: 1.528
    Molar Refractivity: 56.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.36
    ACD/LogD (pH 5.5): 1.51
    ACD/BCF (pH 5.5): 8.30
    ACD/KOC (pH 5.5): 158.24
    ACD/LogD (pH 7.4): 1.51
    ACD/BCF (pH 7.4): 8.30
    ACD/KOC (pH 7.4): 158.24
    Polar Surface Area: 53 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 39.6±3.0 dyne/cm
    Molar Volume: 182.7±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  319.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000167  (Modified Grain method)
    Subcooled liquid VP: 0.000693 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):  54.96
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  790.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.805E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -4.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5907
   Biowin2 (Non-Linear Model)     :   0.6003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4423  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4537  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3457
   Biowin6 (MITI Non-Linear Model):   0.1556
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1549
 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):  0.0924 Pa (0.000693 mm Hg)
  Log Koa (Koawin est  ): 8.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25E-005 
       Octanol/air (Koa) model:  4.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00117 
       Mackay model           :  0.00259 
       Octanol/air (Koa) model:  0.0033 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0379 E-12 cm3/molecule-sec
      Half-Life =     0.889 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.662 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.39
      Log Koc:  1.549 

 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 = 1.821 (BCF = 66.16)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3220  hours   (134.1 days)
    Half-Life from Model Lake : 3.525E+004  hours   (1469 days)

 Removal In Wastewater Treatment:
    Total removal:               8.78  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.61  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       0.536           21.3         1000       
   Water     16.8            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.711           8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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