ChemSpider 2D Image | Glepidotin B | C20H20O5

Glepidotin B

  • Molecular FormulaC20H20O5
  • Average mass340.370 Da
  • Monoisotopic mass340.131073 Da
  • ChemSpider ID390852

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3R)-2,3-Dihydro-3,5,7-trihydroxy-8-(3-methyl-2-buten-1-yl)-2-phenyl-4H-1-benzopyran-4-one
(2R,3R)-3,5,7-Trihydroxy-8-(3-methyl-2-buten-1-yl)-2-phenyl-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(2R,3R)-3,5,7-Trihydroxy-8-(3-methyl-2-buten-1-yl)-2-phenyl-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(2R,3R)-3,5,7-Trihydroxy-8-(3-méthyl-2-butén-1-yl)-2-phényl-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
(2R,3R)-3,5,7-Trihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenylchroman-4-one
4H-1-Benzopyran-4-one, 2,3-dihydro-3,5,7-trihydroxy-8-(3-methyl-2-buten-1-yl)-2-phenyl-, (2R,3R)- [ACD/Index Name]
87440-56-0 [RN]
Glepidotin B
(2R,3R)-3,5,7-trihydroxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-2,3-dihydro-4H-1-benzopyran-4-one
(2R,3R)-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-chroman-4-one
More...

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

C09753 [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: 592.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.9±3.0 kJ/mol
Flash Point: 214.4±23.6 °C
Index of Refraction: 1.644
Molar Refractivity: 93.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1098.47
ACD/KOC (pH 5.5): 5208.14
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 555.42
ACD/KOC (pH 7.4): 2633.41
Polar Surface Area: 87 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 60.3±3.0 dyne/cm
Molar Volume: 257.6±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-013  (Modified Grain method)
    Subcooled liquid VP: 4.43E-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):  40.08
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.855E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -11.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2974
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5863  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5567  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3054
   Biowin6 (MITI Non-Linear Model):   0.0857
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2801
 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):  5.91E-009 Pa (4.43E-011 mm Hg)
  Log Koa (Koawin est  ): 15.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  508 
       Octanol/air (Koa) model:  313 
   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 = 340.9424 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.588 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 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    :  3459
      Log Koc:  3.539 

 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 = 1.469 (BCF = 29.43)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.924E+009  hours   (2.885E+008 days)
    Half-Life from Model Lake : 7.554E+010  hours   (3.147E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.0103          0.346        1000       
   Water     15.3            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  2.92            8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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