ChemSpider 2D Image | 5-Hydroxy-6-(3-hydroxy-2-methylbutanoyl)-2,2-dimethyl-10-propyl-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-8-one | C22H28O6

5-Hydroxy-6-(3-hydroxy-2-methylbutanoyl)-2,2-dimethyl-10-propyl-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-8-one

  • Molecular FormulaC22H28O6
  • Average mass388.454 Da
  • Monoisotopic mass388.188599 Da
  • ChemSpider ID400010

More details:






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

2H,8H-Benzo[1,2-b:3,4-b']dipyran-8-one, 9,10-dihydro-5-hydroxy-6-(3-hydroxy-2-methyl-1-oxobutyl)-2,2-dimethyl-10-propyl- [ACD/Index Name]
5-Hydroxy-6-(3-hydroxy-2-methylbutanoyl)-2,2-dimethyl-10-propyl-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-8-on [German] [ACD/IUPAC Name]
5-Hydroxy-6-(3-hydroxy-2-methylbutanoyl)-2,2-dimethyl-10-propyl-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-8-one [ACD/IUPAC Name]
5-Hydroxy-6-(3-hydroxy-2-méthylbutanoyl)-2,2-diméthyl-10-propyl-9,10-dihydro-2H,8H-pyrano[2,3-f]chromén-8-one [French] [ACD/IUPAC Name]
[142566-61-8]
142566-61-8 [RN]
2,2-Dimethyl-5-hydroxy-6-(1-oxo-2-methyl-3-hydroxybutyl)-10-propyl-benzo[1,2-b'4,3-b']dipyran-8-one
5-hydroxy-6-(3-hydroxy-2-methylbutanoyl)-2,2-dimethyl-10-propyl-9,10-dihydropyrano[2,3-f]chromen-8-one
5-Hydroxy-6-(3-hydroxy-2-methyl-butyryl)-2,2-dimethyl-10-propyl-9,10-dihydro-2H-pyrano[2,3-f]chromen-8-one
Calanolide E
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS004469 [DBID]
AIDS-004469 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 537.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 182.8±23.6 °C
Index of Refraction: 1.553
Molar Refractivity: 104.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3003.33
ACD/KOC (pH 5.5): 10497.78
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 432.83
ACD/KOC (pH 7.4): 1512.91
Polar Surface Area: 93 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 325.2±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.38E-014  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  22.05
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.479E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -11.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0208
   Biowin2 (Non-Linear Model)     :   0.9859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3297  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5183  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5280
   Biowin6 (MITI Non-Linear Model):   0.2927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3527
 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):  1.41E-009 Pa (1.06E-011 mm Hg)
  Log Koa (Koawin est  ): 15.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+003 
       Octanol/air (Koa) model:  1.06E+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 = 292.6206 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.318 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  713.8
      Log Koc:  2.854 

 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 = 0.789 (BCF = 6.15)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.754E+010  hours   (1.148E+009 days)
    Half-Life from Model Lake : 3.004E+011  hours   (1.252E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.0182          0.822        1000       
   Water     14.3            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  2.48            8.1e+003     0          
     Persistence Time: 1.37e+003 hr




                    

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