ChemSpider 2D Image | Pomiferin | C25H24O6

Pomiferin

  • Molecular FormulaC25H24O6
  • Average mass420.454 Da
  • Monoisotopic mass420.157288 Da
  • ChemSpider ID4705

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Featured data source



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

3-(3,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methyl-2-buten-1-yl)-4H,8H-pyrano[2,3-f]chromen-4-on [German] [ACD/IUPAC Name]
3-(3,4-Dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methyl-2-buten-1-yl)-4H,8H-pyrano[2,3-f]chromen-4-one [ACD/IUPAC Name]
3-(3,4-Dihydroxyphényl)-5-hydroxy-8,8-diméthyl-6-(3-méthyl-2-butén-1-yl)-4H,8H-pyrano[2,3-f]chromén-4-one [French] [ACD/IUPAC Name]
3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methyl-2-butenyl)-4H,8H-pyrano[2,3-f]chromen-4-one
3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[2,3-f]chromen-4-one
4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methyl-2-butenyl)-
4H,8H-Benzo[1,2-b:3,4-b']dipyran-4-one, 3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
572-03-2 [RN]
74YIS40APM
Pomiferin [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-22130 [DBID]
C10519 [DBID]
DivK1c_000996 [DBID]
KBio1_000996 [DBID]
KBio2_000775 [DBID]
KBio2_003343 [DBID]
KBio2_005911 [DBID]
KBio3_001629 [DBID]
KBioGR_002419 [DBID]
KBioSS_000775 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 673.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 233.3±25.0 °C
Index of Refraction: 1.645
Molar Refractivity: 115.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.42
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 17502.50
ACD/KOC (pH 5.5): 37477.98
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 4189.11
ACD/KOC (pH 7.4): 8970.12
Polar Surface Area: 96 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 319.9±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) =  6.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-015  (Modified Grain method)
    Subcooled liquid VP: 9.19E-013 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):  0.01202
       log Kow used: 6.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034255 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.261E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.86  (KowWin est)
  Log Kaw used:  -15.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0362
   Biowin2 (Non-Linear Model)     :   0.9347
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0134  (months      )
   Biowin4 (Primary Survey Model) :   3.2702  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2251
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3123
 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):  1.23E-010 Pa (9.19E-013 mm Hg)
  Log Koa (Koawin est  ): 22.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E+004 
       Octanol/air (Koa) model:  8.57E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 376.2930 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.466 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    55.599998 E-17 cm3/molecule-sec
      Half-Life =     0.021 Days (at 7E11 mol/cm3)
      Half-Life =     29.681 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.008E+005
      Log Koc:  5.846 

 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 = 3.743 (BCF = 5527)
       log Kow used: 6.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.368E+014  hours   (9.866E+012 days)
    Half-Life from Model Lake : 2.583E+015  hours   (1.076E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       1.91e-005       0.287        1000       
   Water     1.35            1.44e+003    1000       
   Soil      43.3            2.88e+003    1000       
   Sediment  55.3            1.3e+004     0          
     Persistence Time: 6.05e+003 hr




                    

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