ChemSpider 2D Image | 7-Hydroxychromone | C9H6O3

7-Hydroxychromone

  • Molecular FormulaC9H6O3
  • Average mass162.142 Da
  • Monoisotopic mass162.031693 Da
  • ChemSpider ID4548072

More details:

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

261-973-7 [EINECS]
4H-1-Benzopyran-4-one, 7-hydroxy- [ACD/Index Name]
59887-89-7 [RN]
7-hydroxy-4-benzopyrone
7-HYDROXY-4-CHROMONE
7-Hydroxy-4H-1-benzopyran-4-one
7-Hydroxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Hydroxy-4H-chromen-4-one [ACD/IUPAC Name]
7-Hydroxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
7-Hydroxybenzopyran-4-one
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 345.5±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: 148.1±21.4 °C
Index of Refraction: 1.640
Molar Refractivity: 41.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.81
ACD/KOC (pH 5.5): 177.04
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 3.20
ACD/KOC (pH 7.4): 57.80
Polar Surface Area: 47 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 115.5±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) =  1.26
    Log Kow (Exper. database match) =  1.44
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.74E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000419 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):  1.499e+004
       log Kow used: 1.44 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11340 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.39E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.244E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (exp database)
  Log Kaw used:  -8.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9249
   Biowin2 (Non-Linear Model)     :   0.9680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8166  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7084  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6440
   Biowin6 (MITI Non-Linear Model):   0.7123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2696
 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):  0.0559 Pa (0.000419 mm Hg)
  Log Koa (Koawin est  ): 9.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E-005 
       Octanol/air (Koa) model:  0.00197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00194 
       Mackay model           :  0.00428 
       Octanol/air (Koa) model:  0.136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.4200 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00311 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.27
      Log Koc:  1.801 

 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 = -0.431 (BCF = 0.3705)
       log Kow used: 1.44 (expkow database)

 Volatilization from Water:
    Henry LC:  8.39E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.886E+006  hours   (3.703E+005 days)
    Half-Life from Model Lake : 9.694E+007  hours   (4.039E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.00175         1.17         1000       
   Water     30              360          1000       
   Soil      69.9            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 641 hr

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