ChemSpider 2D Image | (3S)-5-Hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methyl-2-buten-1-yl)-2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one | C25H26O5

(3S)-5-Hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methyl-2-buten-1-yl)-2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one

  • Molecular FormulaC25H26O5
  • Average mass406.471 Da
  • Monoisotopic mass406.178009 Da
  • ChemSpider ID1398176

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-5-Hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methyl-2-buten-1-yl)-2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-on [German] [ACD/IUPAC Name]
(3S)-5-Hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methyl-2-buten-1-yl)-2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one [ACD/IUPAC Name]
(3S)-5-Hydroxy-3-(4-hydroxyphényl)-8,8-diméthyl-6-(3-méthyl-2-butén-1-yl)-2,3-dihydro-4H,8H-pyrano[2,3-f]chromén-4-one [French] [ACD/IUPAC Name]
4H,8H-Benzo[1,2-b:3,4-b']dipyran-4-one, 2,3-dihydro-5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methyl-2-buten-1-yl)-, (3S)- [ACD/Index Name]

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

ZINC02121517 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 627.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.3±3.0 kJ/mol
Flash Point: 216.0±25.0 °C
Index of Refraction: 1.610
Molar Refractivity: 114.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.58
ACD/LogD (pH 5.5): 6.50
ACD/BCF (pH 5.5): 51234.59
ACD/KOC (pH 5.5): 81724.73
ACD/LogD (pH 7.4): 6.42
ACD/BCF (pH 7.4): 42231.83
ACD/KOC (pH 7.4): 67364.36
Polar Surface Area: 76 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 330.2±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.02E-015  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  3.102
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0372 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.383E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0114
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1905  (months      )
   Biowin4 (Primary Survey Model) :   3.1668  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0290
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2870
 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):  2.45E-010 Pa (1.84E-012 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+004 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 536.7905 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.347 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.062500 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.635 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    :  487.9
      Log Koc:  2.688 

 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 = 2.487 (BCF = 306.6)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 8.536E+011  hours   (3.557E+010 days)
    Half-Life from Model Lake : 9.312E+012  hours   (3.88E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.00295         0.258        1000       
   Water     10.3            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  4.32            1.3e+004     0          
     Persistence Time: 2.27e+003 hr

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