ChemSpider 2D Image | 7-Methoxy-3-(2-naphthyloxy)-4H-chromen-4-one | C20H14O4

7-Methoxy-3-(2-naphthyloxy)-4H-chromen-4-one

  • Molecular FormulaC20H14O4
  • Average mass318.323 Da
  • Monoisotopic mass318.089203 Da
  • ChemSpider ID638043

More details:






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

4H-1-Benzopyran-4-one, 7-methoxy-3-(2-naphthalenyloxy)- [ACD/Index Name]
7-Methoxy-3-(2-naphthyloxy)-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Methoxy-3-(2-naphthyloxy)-4H-chromen-4-one [ACD/IUPAC Name]
7-Méthoxy-3-(2-naphtyloxy)-4H-chromén-4-one [French] [ACD/IUPAC Name]
7-methoxy-3-(2-naphthyloxy)chromen-4-one

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

ZINC00143169 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 491.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 218.3±28.8 °C
Index of Refraction: 1.669
Molar Refractivity: 90.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 495.75
ACD/KOC (pH 5.5): 2957.16
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 495.75
ACD/KOC (pH 7.4): 2957.16
Polar Surface Area: 45 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 242.7±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-009  (Modified Grain method)
    Subcooled liquid VP: 1.91E-007 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):  2.044
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.062164 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 :   1.13E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.537E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -7.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9986
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2989  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5976  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5573
   Biowin6 (MITI Non-Linear Model):   0.3513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1292
 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):  2.55E-005 Pa (1.91E-007 mm Hg)
  Log Koa (Koawin est  ): 11.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  0.106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.81 
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  0.894 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 431.2446 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.858 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.375000 E-17 cm3/molecule-sec
      Half-Life =     0.262 Days (at 7E11 mol/cm3)
      Half-Life =      6.287 Hrs
   Fraction sorbed to airborne particulates (phi): 0.857 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.151E+004
      Log Koc:  4.333 

 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 = 1.770 (BCF = 58.87)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.244E+005  hours   (3.852E+004 days)
    Half-Life from Model Lake : 1.008E+007  hours   (4.202E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.0158          0.544        1000       
   Water     14.4            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  6.84            8.1e+003     0          
     Persistence Time: 1.3e+003 hr




                    

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