ChemSpider 2D Image | 3-((3-(4,5-dihydro-5,5-dimethyl-4-oxo-2-furanyl)-2-butenyl)oxy)-9H-xanthen-9-one | C23H20O5

3-((3-(4,5-dihydro-5,5-dimethyl-4-oxo-2-furanyl)-2-butenyl)oxy)-9H-xanthen-9-one

  • Molecular FormulaC23H20O5
  • Average mass376.402 Da
  • Monoisotopic mass376.131073 Da
  • ChemSpider ID4942998

  • Double-bond stereo - Double-bond stereo

More details:

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

3-((3-(4,5-dihydro-5,5-dimethyl-4-oxo-2-furanyl)-2-butenyl)oxy)-9H-xanthen-9-one
3-{[(2Z)-3-(5,5-Dimethyl-4-oxo-4,5-dihydro-2-furanyl)-2-buten-1-yl]oxy}-9H-xanthen-9-on [German] [ACD/IUPAC Name]
3-{[(2Z)-3-(5,5-Dimethyl-4-oxo-4,5-dihydro-2-furanyl)-2-buten-1-yl]oxy}-9H-xanthen-9-one [ACD/IUPAC Name]
3-{[(2Z)-3-(5,5-Diméthyl-4-oxo-4,5-dihydro-2-furanyl)-2-butén-1-yl]oxy}-9H-xanthén-9-one [French] [ACD/IUPAC Name]
9H-Xanthen-9-one, 3-[[(2Z)-3-(4,5-dihydro-5,5-dimethyl-4-oxo-2-furanyl)-2-buten-1-yl]oxy]- [ACD/Index Name]
102275-60-5 [RN]
3-((3-(4,5-DIHYDRO-5,5-DIMETHYL-4-OXO-FURAN-2-YL)-2-BUTENYL)OXY)-9H-XANTHEN-9-ONE
3-[3-(5,5-Dimethyl-4-oxofuran-2-yl)but-2-enoxy]xanthen-9-one
3-{[3-(5,5-Dimethyl-4-oxo-4,5-dihydrofuran-2-yl)but-2-en-1-yl]oxy}-9H-xanthen-9-one
3-{[3-(5,5-DIMETHYL-4-OXOFURAN-2-YL)BUT-2-EN-1-YL]OXY}XANTHEN-9-ONE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 580.1±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 253.9±29.9 °C
Index of Refraction: 1.605
Molar Refractivity: 103.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2080.64
ACD/KOC (pH 5.5): 8255.85
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2080.64
ACD/KOC (pH 7.4): 8255.85
Polar Surface Area: 62 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 299.1±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-010  (Modified Grain method)
    Subcooled liquid VP: 2.17E-008 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):  3.69
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2775 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 :   2.53E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.792E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -8.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1647
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0348  (months      )
   Biowin4 (Primary Survey Model) :   3.1644  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2080
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5805
 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):  2.89E-006 Pa (2.17E-008 mm Hg)
  Log Koa (Koawin est  ): 12.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04 
       Octanol/air (Koa) model:  0.923 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 536.9708 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.342 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   176.037506 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.374 Min
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.65
      Log Koc:  1.837 

 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 = 1.223 (BCF = 16.71)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.49E+007  hours   (1.871E+006 days)
    Half-Life from Model Lake : 4.898E+008  hours   (2.041E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.00235         0.118        1000       
   Water     12.6            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  1.36            1.3e+004     0          
     Persistence Time: 1.88e+003 hr

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