ChemSpider 2D Image | (2R,3R)-5,7-Dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-chromen-3-yl (2S)-2-methylbutanoate | C20H20O6

(2R,3R)-5,7-Dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-chromen-3-yl (2S)-2-methylbutanoate

  • Molecular FormulaC20H20O6
  • Average mass356.369 Da
  • Monoisotopic mass356.125977 Da
  • ChemSpider ID552421

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R,3R)-3,4-Dihydro-5,7-dihydroxy-4-oxo-2-phenyl-2H-1-benzopyran-3-yl (2S)-2-methylbutanoate
(2R,3R)-5,7-Dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-chromen-3-yl (2S)-2-methylbutanoate [ACD/IUPAC Name]
(2R,3R)-5,7-dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-chromen-3-yl rel-(2S)-2-methylbutanoate
(2R,3R)-5,7-Dihydroxy-4-oxo-2-phenyl-3,4-dihydro-2H-chromen-3-yl-(2S)-2-methylbutanoat [German] [ACD/IUPAC Name]
(2S)-2-Méthylbutanoate de (2R,3R)-5,7-dihydroxy-4-oxo-2-phényl-3,4-dihydro-2H-chromén-3-yle [French] [ACD/IUPAC Name]
437717-44-7 [RN]
Butanoic acid, 2-methyl-, (2R,3R)-3,4-dihydro-5,7-dihydroxy-4-oxo-2-phenyl-2H-1-benzopyran-3-yl ester, (2S)- [ACD/Index Name]
2-Methyl-butyric acid 5,7-dihydroxy-4-oxo-2-phenyl-chroman-3-yl ester
3-O-[(S)-2-Methylbutyroyl]pinobanksin
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL464454/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 559.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 200.0±23.6 °C
Index of Refraction: 1.625
Molar Refractivity: 93.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 692.50
ACD/KOC (pH 5.5): 3721.33
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 184.76
ACD/KOC (pH 7.4): 992.87
Polar Surface Area: 93 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 62.8±5.0 dyne/cm
Molar Volume: 263.6±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.13E-012  (Modified Grain method)
    Subcooled liquid VP: 6.02E-010 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):  8.948
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  241.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.212E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -12.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2505
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6060  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4969
   Biowin6 (MITI Non-Linear Model):   0.3014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2792
 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):  8.03E-008 Pa (6.02E-010 mm Hg)
  Log Koa (Koawin est  ): 16.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.4 
       Octanol/air (Koa) model:  4.93E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.5191 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.510 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.063E+004
      Log Koc:  4.027 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.373E-004  L/mol-sec
  Kb Half-Life at pH 8:      65.117  years  
  Kb Half-Life at pH 7:     651.166  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.509 (BCF = 32.29)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.957E+010  hours   (4.149E+009 days)
    Half-Life from Model Lake : 1.086E+012  hours   (4.526E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.000165        1.02         1000       
   Water     11              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.37            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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