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Search term: MF = 'C_{26}H_{18}O_{3}'
ChemSpider 2D Image | 7-(1-Naphthylmethoxy)-3-phenyl-4H-chromen-4-one | C26H18O3

7-(1-Naphthylmethoxy)-3-phenyl-4H-chromen-4-one

  • Molecular FormulaC26H18O3
  • Average mass378.419 Da
  • Monoisotopic mass378.125580 Da
  • ChemSpider ID1522062

More details:

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

4H-1-Benzopyran-4-one, 7-(1-naphthalenylmethoxy)-3-phenyl- [ACD/Index Name]
7-(1-Naphthylmethoxy)-3-phenyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-(1-Naphthylmethoxy)-3-phenyl-4H-chromen-4-one [ACD/IUPAC Name]
7-(1-Naphtylméthoxy)-3-phényl-4H-chromén-4-one [French] [ACD/IUPAC Name]
618390-01-5 [RN]
7-(naphthalen-1-ylmethoxy)-3-phenyl-4H-chromen-4-one
7-(naphthalen-1-ylmethoxy)-3-phenylchromen-4-one
7-(Naphthalen-1-ylmethoxy)-3-phenyl-chromen-4-one
7-(naphthylmethoxy)-3-phenylchromen-4-one

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

ZINC02411906 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 594.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 306.0±16.5 °C
    Index of Refraction: 1.684
    Molar Refractivity: 113.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.38
    ACD/LogD (pH 5.5): 6.07
    ACD/BCF (pH 5.5): 24134.38
    ACD/KOC (pH 5.5): 47717.38
    ACD/LogD (pH 7.4): 6.07
    ACD/BCF (pH 7.4): 24134.38
    ACD/KOC (pH 7.4): 47717.38
    Polar Surface Area: 36 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 55.4±3.0 dyne/cm
    Molar Volume: 298.1±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-011  (Modified Grain method)
    Subcooled liquid VP: 3.72E-009 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):  0.1303
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.069618 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 :   8.82E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.248E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -8.443  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0076
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3451  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2649  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2253
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2987
 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):  4.96E-007 Pa (3.72E-009 mm Hg)
  Log Koa (Koawin est  ): 13.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.05 
       Octanol/air (Koa) model:  12.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.8921 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.852 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.325000 E-17 cm3/molecule-sec
      Half-Life =     0.181 Days (at 7E11 mol/cm3)
      Half-Life =      4.348 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.697E+004
      Log Koc:  4.230 

 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 = 3.361 (BCF = 2297)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  8.82E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.291E+007  hours   (5.381E+005 days)
    Half-Life from Model Lake : 1.409E+008  hours   (5.87E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.018           0.719        1000       
   Water     8.93            900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  36.2            8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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