ChemSpider 2D Image | (2Z)-3-[(2R,3R)-5-Hydroxy-2,3,8,8-tetramethyl-4-oxo-3,4-dihydro-2H,8H-pyrano[2,3-f]chromen-6-yl]-3-phenylacrylic acid | C25H24O6

(2Z)-3-[(2R,3R)-5-Hydroxy-2,3,8,8-tetramethyl-4-oxo-3,4-dihydro-2H,8H-pyrano[2,3-f]chromen-6-yl]-3-phenylacrylic acid

  • Molecular FormulaC25H24O6
  • Average mass420.454 Da
  • Monoisotopic mass420.157288 Da
  • ChemSpider ID4976039
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2Z)-3-[(2R,3R)-5-Hydroxy-2,3,8,8-tetramethyl-4-oxo-3,4-dihydro-2H,8H-pyrano[2,3-f]chromen-6-yl]-3-phenylacrylic acid [ACD/IUPAC Name]
(2Z)-3-[(2R,3R)-5-Hydroxy-2,3,8,8-tetramethyl-4-oxo-3,4-dihydro-2H,8H-pyrano[2,3-f]chromen-6-yl]-3-phenylacrylsäure [German] [ACD/IUPAC Name]
(2Z)-3-[(2R,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-3,4-dihydro-2H,8H-pyrano[2,3-f]chromen-6-yl]-3-phenylprop-2-enoic acid
2-Propenoic acid, 3-[(2R,3R)-3,4-dihydro-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-6-yl]-3-phenyl-, (2Z)- [ACD/Index Name]
Acide (2Z)-3-[(2R,3R)-5-hydroxy-2,3,8,8-tétraméthyl-4-oxo-3,4-dihydro-2H,8H-pyrano[2,3-f]chromén-6-yl]-3-phénylacrylique [French] [ACD/IUPAC Name]
(2Z)-3-[(4R,5R)-8-hydroxy-4,5,12,12-tetramethyl-6-oxo-3,11-dioxatricyclo[8.4.0.02,7]tetradeca-1,7,9,13-tetraen-9-yl]-3-phenylprop-2-enoic acid
(Z)-3-[(2R,3R)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]-3-phenylprop-2-enoic acid
3-(5-Hydroxy-2,3,8,8-tetramethyl-4-oxo-3,4-dihydro-2H,8H-pyrano[2,3-f]chromen-6-yl)-3-phenyl-acrylic acid
36626-19-4 [RN]
Calophyllic acid

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

AIDS005834 [DBID]
AIDS-005834 [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: 633.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.5±3.0 kJ/mol
Flash Point: 218.1±25.0 °C
Index of Refraction: 1.603
Molar Refractivity: 114.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.78
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 594.12
ACD/KOC (pH 5.5): 970.26
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 7.57
ACD/KOC (pH 7.4): 12.36
Polar Surface Area: 93 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 333.8±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-014  (Modified Grain method)
    Subcooled liquid VP: 1.28E-011 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):  0.4537
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.024E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -14.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9507
   Biowin2 (Non-Linear Model)     :   0.9376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3622  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3686
   Biowin6 (MITI Non-Linear Model):   0.0264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0146
 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):  1.71E-009 Pa (1.28E-011 mm Hg)
  Log Koa (Koawin est  ): 19.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E+003 
       Octanol/air (Koa) model:  1.02E+007 
   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 = 337.0669 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.847 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.007 Hrs
   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    :  1.269E+004
      Log Koc:  4.103 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.783E+012  hours   (2.826E+011 days)
    Half-Life from Model Lake : 7.399E+013  hours   (3.083E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       0.000105        0.434        1000       
   Water     5.58            900          1000       
   Soil      60.1            1.8e+003     1000       
   Sediment  34.3            8.1e+003     0          
     Persistence Time: 2.72e+003 hr




                    

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