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ChemSpider 2D Image | Flindersiachromone | C17H14O2

Flindersiachromone

  • Molecular FormulaC17H14O2
  • Average mass250.292 Da
  • Monoisotopic mass250.099380 Da
  • ChemSpider ID390533

More details:

Featured data source
Natural Product Updates

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

2-(2-Phenylethyl) chromone
2-(2-Phenylethyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(2-Phenylethyl)-4H-chromen-4-one [ACD/IUPAC Name]
2-(2-Phényléthyl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
2-(2-Phenylethyl)chromone
2-PHENETHYL-4H-CHROMEN-4-ONE
4H-1-Benzopyran-4-one, 2-(2-phenylethyl)- [ACD/Index Name]
61828-53-3 [RN]
Flindersiachromone
2-(2-phenylethyl)-4H-1-benzopyran-4-one
More...

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

C09007 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of chromones that is chromone which is substituted by a 2-phenylethyl group at position 2. It is found in agarwood, a fragrant resinous heartwood obtained from certain trees in t he genus Aquilaria. ChEBI CHEBI:5092

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

Density: 1.2±0.1 g/cm3
Boiling Point: 393.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 176.3±21.4 °C
Index of Refraction: 1.606
Molar Refractivity: 73.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 631.47
ACD/KOC (pH 5.5): 3516.36
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 631.47
ACD/KOC (pH 7.4): 3516.36
Polar Surface Area: 26 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 46.1±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-006  (Modified Grain method)
    Subcooled liquid VP: 2.14E-005 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):  3.448
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31343 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 :   1.35E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.700E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -5.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9499
   Biowin2 (Non-Linear Model)     :   0.9741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5126  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4779  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3543
   Biowin6 (MITI Non-Linear Model):   0.2443
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1878
 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):  0.00285 Pa (2.14E-005 mm Hg)
  Log Koa (Koawin est  ): 9.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  0.00137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0366 
       Mackay model           :  0.0776 
       Octanol/air (Koa) model:  0.099 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.1606 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.245 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0571 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4917
      Log Koc:  3.692 

 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 = 1.918 (BCF = 82.7)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6863  hours   (286 days)
    Half-Life from Model Lake :   7.5E+004  hours   (3125 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.0829          2.33         1000       
   Water     14.8            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  10.9            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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