ChemSpider 2D Image | 2'-Hydroxy-a-naphthoflavone | C19H12O3

2'-Hydroxy-a-naphthoflavone

  • Molecular FormulaC19H12O3
  • Average mass288.297 Da
  • Monoisotopic mass288.078644 Da
  • ChemSpider ID589037

More details:






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

2-(2-Hydroxyphenyl)-4H-benzo[h]chromen-4-on [German] [ACD/IUPAC Name]
2-(2-Hydroxyphenyl)-4H-benzo[h]chromen-4-one [ACD/IUPAC Name]
2-(2-Hydroxyphényl)-4H-benzo[h]chromén-4-one [French] [ACD/IUPAC Name]
2'-Hydroxy-a-naphthoflavone
4H-Naphtho[1,2-b]pyran-4-one, 2-(2-hydroxyphenyl)- [ACD/Index Name]
2-(2-hydroxyphenyl)benzo[h]chromen-4-one
2'-Hydroxy-α-naphthoflavone
https://mcule.com/MCULE-1422895365

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

NCGC00017196-01 [DBID]
TNP00060 [DBID]
ZINC00039307 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 500.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 188.0±23.6 °C
Index of Refraction: 1.723
Molar Refractivity: 83.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 666.20
ACD/KOC (pH 5.5): 3652.43
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 605.33
ACD/KOC (pH 7.4): 3318.71
Polar Surface Area: 47 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 211.8±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-010  (Modified Grain method)
    Subcooled liquid VP: 3.09E-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):  14.02
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.156 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 :   3.67E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.310E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -10.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8648
   Biowin2 (Non-Linear Model)     :   0.8346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5378  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3200
   Biowin6 (MITI Non-Linear Model):   0.1275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3249
 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):  4.12E-006 Pa (3.09E-008 mm Hg)
  Log Koa (Koawin est  ): 15.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.728 
       Octanol/air (Koa) model:  259 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.2425 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.243 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.765E+004
      Log Koc:  4.442 

 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 = 1.697 (BCF = 49.77)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.709E+009  hours   (1.129E+008 days)
    Half-Life from Model Lake : 2.955E+010  hours   (1.231E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.0001          1.28         1000       
   Water     10.7            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  4.01            8.1e+003     0          
     Persistence Time: 1.92e+003 hr




                    

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