ChemSpider 2D Image | 3-Hydroxy-2,2-dimethyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione | C15H14O4

3-Hydroxy-2,2-dimethyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione

  • Molecular FormulaC15H14O4
  • Average mass258.269 Da
  • Monoisotopic mass258.089203 Da
  • ChemSpider ID129005

More details:






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

2H-Naphtho(1,2-b)pyran-5,6-dione, 3,4-dihydro-3-hydroxy-2,2-dimethyl-
2H-Naphtho[1,2-b]pyran-5,6-dione, 3,4-dihydro-3-hydroxy-2,2-dimethyl- [ACD/Index Name]
3-Hydroxy-2,2-dimethyl-3,4-dihydro-2H-benzo[h]chromen-5,6-dion [German] [ACD/IUPAC Name]
3-Hydroxy-2,2-dimethyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione [ACD/IUPAC Name]
3-Hydroxy-2,2-diméthyl-3,4-dihydro-2H-benzo[h]chromène-5,6-dione [French] [ACD/IUPAC Name]
15297-98-0 [RN]
2H-Naphtho[1,2-b]pyran-5,6-dione, 3,4-dihydro-3-hydroxy-2,2-dimethyl-, (R)-
2H-NAPHTHO[1,2-B]PYRAN-5,6-DIONE,3,4-DIHYDRO-3-HYDROXY-2,2-DIMETHYL-
3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-naphtho[1,2-b]pyran-5,6-dione
3-HYDROXY-2,2-DIMETHYL-2H,3H,4H,5H,6H-NAPHTHO[1,2-B]PYRAN-5,6-DIONE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 435.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 166.2±22.2 °C
Index of Refraction: 1.620
Molar Refractivity: 67.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.42
ACD/KOC (pH 5.5): 332.61
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.42
ACD/KOC (pH 7.4): 332.61
Polar Surface Area: 64 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 56.6±5.0 dyne/cm
Molar Volume: 191.6±5.0 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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-009  (Modified Grain method)
    Subcooled liquid VP: 9.21E-008 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):  2633
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5806 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.182E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -12.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2520
   Biowin2 (Non-Linear Model)     :   0.0091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5676  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4414  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2399
   Biowin6 (MITI Non-Linear Model):   0.0471
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2441
 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):  1.23E-005 Pa (9.21E-008 mm Hg)
  Log Koa (Koawin est  ): 13.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.244 
       Octanol/air (Koa) model:  11.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.898 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.1929 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.543 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.249992 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Min
   Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.578 (BCF = 3.784)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.091E+010  hours   (1.705E+009 days)
    Half-Life from Model Lake : 4.463E+011  hours   (1.86E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       3.04e-006       0.356        1000       
   Water     29.7            900          1000       
   Soil      70.2            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.26e+003 hr




                    

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