ChemSpider 2D Image | 3-(Benzyloxy)-2-(2-furyl)-4H-chromen-4-one | C20H14O4

3-(Benzyloxy)-2-(2-furyl)-4H-chromen-4-one

  • Molecular FormulaC20H14O4
  • Average mass318.323 Da
  • Monoisotopic mass318.089203 Da
  • ChemSpider ID996709

More details:






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

3-(Benzyloxy)-2-(2-furyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-(Benzyloxy)-2-(2-furyl)-4H-chromen-4-one [ACD/IUPAC Name]
3-(Benzyloxy)-2-(2-furyl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(2-furanyl)-3-(phenylmethoxy)- [ACD/Index Name]
2-(2-furyl)-3-(phenylmethoxy)chromen-4-one

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

ZINC00937029 [DBID]

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

Density: 1.3±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: 76.9±3.0 kJ/mol
Flash Point: 256.6±30.1 °C
Index of Refraction: 1.653
Molar Refractivity: 88.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 932.19
ACD/KOC (pH 5.5): 4646.99
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 932.19
ACD/KOC (pH 7.4): 4646.99
Polar Surface Area: 49 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 56.9±5.0 dyne/cm
Molar Volume: 240.8±5.0 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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-008  (Modified Grain method)
    Subcooled liquid VP: 6E-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):  4.689
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7037 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 :   1.91E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.224E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -7.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5155
   Biowin2 (Non-Linear Model)     :   0.2064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4284  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4385  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1225
   Biowin6 (MITI Non-Linear Model):   0.0356
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5694
 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):  8E-005 Pa (6E-007 mm Hg)
  Log Koa (Koawin est  ): 10.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0375 
       Octanol/air (Koa) model:  0.0238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.575 
       Mackay model           :  0.75 
       Octanol/air (Koa) model:  0.656 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.2717 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.085 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.500000 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.663 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5710
      Log Koc:  3.757 

 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 = 1.445 (BCF = 27.85)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.469E+005  hours   (2.279E+004 days)
    Half-Life from Model Lake : 5.967E+006  hours   (2.486E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.0125          0.422        1000       
   Water     15.3            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  2.72            8.1e+003     0          
     Persistence Time: 1.26e+003 hr




                    

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