ChemSpider 2D Image | 8-Acetyl-7-hydroxycoumarin | C11H8O4

8-Acetyl-7-hydroxycoumarin

  • Molecular FormulaC11H8O4
  • Average mass204.179 Da
  • Monoisotopic mass204.042252 Da
  • ChemSpider ID4549513

More details:

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

2H-1-Benzopyran-2-one, 8-acetyl-7-hydroxy- [ACD/Index Name]
6748-68-1 [RN]
8-Acetyl-7-hydroxy-2H-1-benzopyran-2-one
8-Acetyl-7-hydroxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
8-Acetyl-7-hydroxy-2H-chromen-2-one [ACD/IUPAC Name]
8-Acétyl-7-hydroxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
8-Acetyl-7-hydroxy-2-oxochromene
8-acetyl-7-hydroxychromen-2-one
8-Acetyl-7-hydroxycoumarin
MFCD00270162 [MDL number]
More...

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

630756_ALDRICH [DBID]
AN-829/13872055 [DBID]
ZINC00366861 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H27105
      36/37/38 Alfa Aesar H27105
      H315-H319-H335 Alfa Aesar H27105
      IRRITANT Alfa Aesar H27105
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H27105
      Warning Alfa Aesar H27105
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H27105

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

Density: 1.4±0.1 g/cm3
Boiling Point: 427.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 175.5±22.2 °C
Index of Refraction: 1.620
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.08
ACD/KOC (pH 5.5): 339.10
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.16
ACD/KOC (pH 7.4): 283.89
Polar Surface Area: 64 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 147.1±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-007  (Modified Grain method)
    Subcooled liquid VP: 6.3E-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):  8451
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81497 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.520E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -7.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9472
   Biowin2 (Non-Linear Model)     :   0.9905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9221  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7996  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6596
   Biowin6 (MITI Non-Linear Model):   0.6717
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2793
 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):  0.00084 Pa (6.3E-006 mm Hg)
  Log Koa (Koawin est  ): 8.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00357 
       Octanol/air (Koa) model:  0.000112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.114 
       Mackay model           :  0.222 
       Octanol/air (Koa) model:  0.00886 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9798 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.132 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.86
      Log Koc:  1.838 

 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 = -0.393 (BCF = 0.405)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.04E+005  hours   (2.1E+004 days)
    Half-Life from Model Lake : 5.498E+006  hours   (2.291E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.0369          4.24         1000       
   Water     29.9            360          1000       
   Soil      70              720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 620 hr

Click to predict properties on the Chemicalize site


Advertisement