ChemSpider 2D Image | 8-Hydroxy-4,5,6,7-tetramethyl-1H-isochromene-1,3(4H)-dione | C13H14O4

8-Hydroxy-4,5,6,7-tetramethyl-1H-isochromene-1,3(4H)-dione

  • Molecular FormulaC13H14O4
  • Average mass234.248 Da
  • Monoisotopic mass234.089203 Da
  • ChemSpider ID88867

More details:






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

(+)-8-Hydroxy-4,5,6,7-tetramethyl-1H-2-benzopyran-1,3(4H)-dione
1H-2-Benzopyran-1,3(4H)-dione, 8-hydroxy-4,5,6,7-tetramethyl- [ACD/Index Name]
8-Hydroxy-4,5,6,7-tetramethyl-1H-isochromen-1,3(4H)-dion [German] [ACD/IUPAC Name]
8-Hydroxy-4,5,6,7-tetramethyl-1H-isochromene-1,3(4H)-dione [ACD/IUPAC Name]
8-Hydroxy-4,5,6,7-tétraméthyl-1H-isochromène-1,3(4H)-dione [French] [ACD/IUPAC Name]
13277-76-4 [RN]
13364-95-9 [RN]
Sclerin

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

NSC 124473 [DBID]
NSC124473 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 433.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 168.5±22.2 °C
Index of Refraction: 1.568
Molar Refractivity: 61.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.71
ACD/KOC (pH 5.5): 271.85
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 12.07
ACD/KOC (pH 7.4): 185.23
Polar Surface Area: 64 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 187.5±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-006  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  4.333
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.252E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -4.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9705
   Biowin2 (Non-Linear Model)     :   0.9478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4385  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2753  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1945
   Biowin6 (MITI Non-Linear Model):   0.0728
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3594
 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):  0.00232 Pa (1.74E-005 mm Hg)
  Log Koa (Koawin est  ): 9.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00129 
       Octanol/air (Koa) model:  0.00144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0446 
       Mackay model           :  0.0938 
       Octanol/air (Koa) model:  0.103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.3167 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): 0.0692 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  252.2
      Log Koc:  2.402 

 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 = 3.270 (BCF = 1864)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1483  hours   (61.78 days)
    Half-Life from Model Lake :  1.63E+004  hours   (679.3 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0388          1.28         1000       
   Water     10.3            900          1000       
   Soil      56.7            1.8e+003     1000       
   Sediment  33              8.1e+003     0          
     Persistence Time: 1.54e+003 hr




                    

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