ChemSpider 2D Image | (8S,9S)-5-Hydroxy-8-(2-hydroxy-2-propanyl)-9-methoxy-6-(3-methylbutanoyl)-4-phenyl-8,9-dihydro-2H-furo[2,3-h]chromen-2-one | C26H28O7

(8S,9S)-5-Hydroxy-8-(2-hydroxy-2-propanyl)-9-methoxy-6-(3-methylbutanoyl)-4-phenyl-8,9-dihydro-2H-furo[2,3-h]chromen-2-one

  • Molecular FormulaC26H28O7
  • Average mass452.496 Da
  • Monoisotopic mass452.183502 Da
  • ChemSpider ID9907818

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(8S,9S)-5-Hydroxy-8-(2-hydroxy-2-propanyl)-9-methoxy-6-(3-methylbutanoyl)-4-phenyl-8,9-dihydro-2H-furo[2,3-h]chromen-2-on [German] [ACD/IUPAC Name]
(8S,9S)-5-Hydroxy-8-(2-hydroxy-2-propanyl)-9-methoxy-6-(3-methylbutanoyl)-4-phenyl-8,9-dihydro-2H-furo[2,3-h]chromen-2-one [ACD/IUPAC Name]
(8S,9S)-5-Hydroxy-8-(2-hydroxy-2-propanyl)-9-méthoxy-6-(3-méthylbutanoyl)-4-phényl-8,9-dihydro-2H-furo[2,3-h]chromén-2-one [French] [ACD/IUPAC Name]
2H-Furo[2,3-h]-1-benzopyran-2-one, 8,9-dihydro-5-hydroxy-8-(1-hydroxy-1-methylethyl)-9-methoxy-6-(3-methyl-1-oxobutyl)-4-phenyl-, (8S,9S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 617.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 206.7±25.0 °C
Index of Refraction: 1.625
Molar Refractivity: 120.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.17
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 506.37
ACD/KOC (pH 5.5): 1814.66
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 9.73
ACD/KOC (pH 7.4): 34.88
Polar Surface Area: 102 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 60.7±5.0 dyne/cm
Molar Volume: 340.3±5.0 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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-016  (Modified Grain method)
    Subcooled liquid VP: 8.51E-014 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):  24.23
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  472.86 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.210E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -15.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5576
   Biowin2 (Non-Linear Model)     :   0.5032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1164  (months      )
   Biowin4 (Primary Survey Model) :   3.3601  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2067
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5144
 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):  1.13E-011 Pa (8.51E-014 mm Hg)
  Log Koa (Koawin est  ): 19.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64E+005 
       Octanol/air (Koa) model:  2.69E+006 
   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 = 286.0359 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.924 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 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    :  799.6
      Log Koc:  2.903 

 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 = 1.041 (BCF = 11)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.486E+014  hours   (1.036E+013 days)
    Half-Life from Model Lake : 2.712E+015  hours   (1.13E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       0.000447        0.492        1000       
   Water     9.67            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.571           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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