ChemSpider 2D Image | MFCD01106612 | C13H12O4

MFCD01106612

  • Molecular FormulaC13H12O4
  • Average mass232.232 Da
  • Monoisotopic mass232.073563 Da
  • ChemSpider ID4451767

More details:

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

2H-1-Benzopyran-2-one, 6-acetyl-7-hydroxy-4,8-dimethyl- [ACD/Index Name]
6-Acetyl-7-hydroxy-4,8-dimethyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
6-Acetyl-7-hydroxy-4,8-dimethyl-2H-chromen-2-one [ACD/IUPAC Name]
6-Acétyl-7-hydroxy-4,8-diméthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
MFCD01106612
13368-09-7 [RN]
6-acetyl-7-hydroxy-4,8-dimethyl-2-oxochromene
6-acetyl-7-hydroxy-4,8-dimethylchromen-2-one
AC1NRE3V
AGN-PC-0LPM5F
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1861/0078264 [DBID]
ZINC00069974 [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: 442.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 174.0±22.2 °C
    Index of Refraction: 1.590
    Molar Refractivity: 61.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 199.43
    ACD/KOC (pH 5.5): 1540.58
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 186.82
    ACD/KOC (pH 7.4): 1443.22
    Polar Surface Area: 64 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 181.3±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.7E-008  (Modified Grain method)
    Subcooled liquid VP: 1.65E-006 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):  697.9
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13195 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.809E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -6.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9885
   Biowin2 (Non-Linear Model)     :   0.9920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7852  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6036
   Biowin6 (MITI Non-Linear Model):   0.5210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0031
 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):  0.00022 Pa (1.65E-006 mm Hg)
  Log Koa (Koawin est  ): 9.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.000796 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.33 
       Mackay model           :  0.522 
       Octanol/air (Koa) model:  0.0599 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.9490 E-12 cm3/molecule-sec
      Half-Life =     0.335 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.017 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.426 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  188.2
      Log Koc:  2.275 

 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 = 0.450 (BCF = 2.82)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.109E+005  hours   (1.295E+004 days)
    Half-Life from Model Lake : 3.392E+006  hours   (1.413E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.0545          1.61         1000       
   Water     21.1            360          1000       
   Soil      78.7            720          1000       
   Sediment  0.167           3.24e+003    0          
     Persistence Time: 620 hr

    Click to predict properties on the Chemicalize site


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