ChemSpider 2D Image | 8-hydroxybergapten | C12H8O5

8-hydroxybergapten

  • Molecular FormulaC12H8O5
  • Average mass232.189 Da
  • Monoisotopic mass232.037170 Da
  • ChemSpider ID2340886

More details:

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

1603-47-0 [RN]
7H-Furo(3,2-g)(1)benzopyran-7-one, 9-hydroxy-4-methoxy-
7H-Furo[3,2-g][1]benzopyran-7-one, 9-hydroxy-4-methoxy- [ACD/Index Name]
8-hydroxybergapten
9-Hydroxy-4-methoxy-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
9-Hydroxy-4-methoxy-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
9-Hydroxy-4-méthoxy-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
9-hydroxy-4-methoxyfuro[3,2-g]chromen-7-one
2511-09-3 [RN]
5-methoxy-8-hydroxypsoralen
More...

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

  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Aromatic Hydrocarbon; Ether; Ester; Food Toxin; Furocoumarin; Plant Toxin; Metabolite; Natural Compound Toxin, Toxin-Target Database T3D0845

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

Density: 1.5±0.1 g/cm3
Boiling Point: 488.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 249.1±28.7 °C
Index of Refraction: 1.670
Molar Refractivity: 58.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.96
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 7.95
ACD/KOC (pH 5.5): 150.09
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.14
ACD/KOC (pH 7.4): 21.49
Polar Surface Area: 69 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 62.4±3.0 dyne/cm
Molar Volume: 156.4±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-008  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  4310
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2827.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.686E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -9.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0589
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8245  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8585  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6538
   Biowin6 (MITI Non-Linear Model):   0.5978
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8492
 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):  0.000149 Pa (1.12E-006 mm Hg)
  Log Koa (Koawin est  ): 11.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0201 
       Octanol/air (Koa) model:  0.0658 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.42 
       Mackay model           :  0.616 
       Octanol/air (Koa) model:  0.84 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.2496 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 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): 0.518 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1101
      Log Koc:  3.042 

 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 = 3.781)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.139E+008  hours   (8.914E+006 days)
    Half-Life from Model Lake : 2.334E+009  hours   (9.725E+007 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       0.00016         1.11         1000       
   Water     27              360          1000       
   Soil      72.9            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 670 hr

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