ChemSpider 2D Image | (10R,11S,12R)-12-Hydroxy-6,6,10,11-tetramethyl-4-phenyl-11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one | C25H24O5

(10R,11S,12R)-12-Hydroxy-6,6,10,11-tetramethyl-4-phenyl-11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one

  • Molecular FormulaC25H24O5
  • Average mass404.455 Da
  • Monoisotopic mass404.162384 Da
  • ChemSpider ID400876
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(10R,11S,12R)-12-Hydroxy-6,6,10,11-tetramethyl-4-phenyl-11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-on [German] [ACD/IUPAC Name]
(10R,11S,12R)-12-Hydroxy-6,6,10,11-tetramethyl-4-phenyl-11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one [ACD/IUPAC Name]
(10R,11S,12R)-12-Hydroxy-6,6,10,11-tétraméthyl-4-phényl-11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromén-2-one [French] [ACD/IUPAC Name]
2H,6H,10H-Benzo[1,2-b:3,4-b':5,6-b'']tripyran-2-one, 11,12-dihydro-12-hydroxy-6,6,10,11-tetramethyl-4-phenyl-, (10R,11S,12R)- [ACD/Index Name]
(10R,11S,12R)-12-HYDROXY-6,6,10,11-TETRAMETHYL-4-PHENYL-11,12-DIHYDRO-10H-1,5,9-TRIOXATRIPHENYLEN-2-ONE
(10R,11S,12R)-12-hydroxy-6,6,10,11-tetramethyl-4-phenyl-6,10,11,12-tetrahydro-2H-1,5,9-trioxatriphenylen-2-one
(2R,3R,4R)-4-HYDROXY-2,3,10,10-TETRAMETHYL-8-PHENYL-2H-PYRANO[6,5-F]2H-PYRANO[6,5-H]CHROMAN-6-ONE
(3S,2R,4R)-4-Hydroxy-2,3,10,10-tetramethyl-8-phenyl-2H-pyrano(6,5-f)2H-pyrano(6,5-h)chroman-6-one
(3S,2R,4R)-4-Hydroxy-2,3,10,10-tetramethyl-8-phenyl-2H-pyrano[6,5-f]2H-pyrano[6,5-h]chroman-6-one
12-Hydroxy-6,6,10,11-tetramethyl-4-phenyl-11,12-dihydro-6H,10H-dipyrano[2,3-f
More...

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

AIDS005830 [DBID]
AIDS-005830 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 564.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 193.5±23.6 °C
Index of Refraction: 1.606
Molar Refractivity: 111.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 5429.32
ACD/KOC (pH 5.5): 16402.99
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5429.31
ACD/KOC (pH 7.4): 16402.97
Polar Surface Area: 65 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 323.7±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-014  (Modified Grain method)
    Subcooled liquid VP: 2.41E-012 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):  1.498
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10478 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.908E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -12.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0959
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2992  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5482
   Biowin6 (MITI Non-Linear Model):   0.1314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4767
 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):  3.21E-010 Pa (2.41E-012 mm Hg)
  Log Koa (Koawin est  ): 16.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E+003 
       Octanol/air (Koa) model:  7.76E+003 
   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 = 314.0841 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.519 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
   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    :  1.242E+004
      Log Koc:  4.094 

 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 = 2.720 (BCF = 524.7)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.528E+010  hours   (2.303E+009 days)
    Half-Life from Model Lake : 6.031E+011  hours   (2.513E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.0149          0.451        1000       
   Water     14.5            900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  9.51            8.1e+003     0          
     Persistence Time: 1.27e+003 hr




                    

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