ChemSpider 2D Image | alpha-Naphthoflavone | C19H12O2

α-Naphthoflavone

  • Molecular FormulaC19H12O2
  • Average mass272.297 Da
  • Monoisotopic mass272.083740 Da
  • ChemSpider ID11297

More details:






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

α-naphthoflavone
210-071-1 [EINECS]
2-Phenyl-4H-benzo[h]chromen-4-on [German] [ACD/IUPAC Name]
2-Phenyl-4H-benzo[h]chromen-4-one [ACD/IUPAC Name]
2-Phényl-4H-benzo[h]chromén-4-one [French] [ACD/IUPAC Name]
2-Phenyl-4H-naphtho[1,2-b]pyran-4-one
2-Phenylbenzo(h)chromen-4-one
2-phenylbenzo[h]chromen-4-one
2-Phenyl-benzo[h]chromen-4-one
4H-Naphtho[1,2-b]pyran-4-one, 2-phenyl- [ACD/Index Name]
More...

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

210494 [DBID]
AIDS105039 [DBID]
AIDS-105039 [DBID]
BAS 07630283 [DBID]
BRN 0210862 [DBID]
CCRIS 3607 [DBID]
N5757_SIGMA [DBID]
NCGC00017210-01 [DBID]
NSC 407011 [DBID]
NSC407011 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 460.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 215.8±22.3 °C
Index of Refraction: 1.695
Molar Refractivity: 82.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1271.35
ACD/KOC (pH 5.5): 5802.71
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1271.35
ACD/KOC (pH 7.4): 5802.71
Polar Surface Area: 26 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 213.4±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-008  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  1.772
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.071637 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.108E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -6.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8847
   Biowin2 (Non-Linear Model)     :   0.9391
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5388  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3116
   Biowin6 (MITI Non-Linear Model):   0.1383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2829
 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):  0.000196 Pa (1.47E-006 mm Hg)
  Log Koa (Koawin est  ): 11.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0153 
       Octanol/air (Koa) model:  0.0815 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.356 
       Mackay model           :  0.55 
       Octanol/air (Koa) model:  0.867 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.6028 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.744 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
   Fraction sorbed to airborne particulates (phi): 0.453 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.673E+004
      Log Koc:  4.223 

 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 = 2.067 (BCF = 116.6)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.737E+005  hours   (1.14E+004 days)
    Half-Life from Model Lake : 2.986E+006  hours   (1.244E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.0229          1.5          1000       
   Water     11.4            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  12.8            8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement