ChemSpider 2D Image | rubiginosin A | C23H24O9

rubiginosin A

  • Molecular FormulaC23H24O9
  • Average mass444.431 Da
  • Monoisotopic mass444.142029 Da
  • ChemSpider ID9445729

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6R,7R)-3-[(1E)-3-Acetoxy-1-propen-1-yl]-7-hydroxy-7-methyl-8-oxo-5,6,7,8-tetrahydro-1H-isochromen-6-yl 2,4-dihydroxy-6-methylbenzoate [ACD/IUPAC Name]
(6R,7R)-3-[(1E)-3-Acetoxy-1-propen-1-yl]-7-hydroxy-7-methyl-8-oxo-5,6,7,8-tetrahydro-1H-isochromen-6-yl-2,4-dihydroxy-6-methylbenzoat [German] [ACD/IUPAC Name]
(6R,7R)-3-[(1E)-3-Acetoxyprop-1-en-1-yl]-7-hydroxy-7-methyl-8-oxo-5,6,7,8-tetrahydro-1H-isochromen-6-yl 2,4-dihydroxy-6-methylbenzoate
2,4-Dihydroxy-6-méthylbenzoate de (6R,7R)-3-[(1E)-3-acétoxy-1-propén-1-yl]-7-hydroxy-7-méthyl-8-oxo-5,6,7,8-tétrahydro-1H-isochromén-6-yle [French] [ACD/IUPAC Name]
Benzoic acid, 2,4-dihydroxy-6-methyl-, (6R,7R)-3-[(1E)-3-(acetyloxy)-1-propen-1-yl]-5,6,7,8-tetrahydro-7-hydroxy-7-methyl-8-oxo-1H-2-benzopyran-6-yl ester [ACD/Index Name]
rubiginosin A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL497262/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 698.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.4±3.0 kJ/mol
Flash Point: 241.7±25.0 °C
Index of Refraction: 1.631
Molar Refractivity: 110.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.33
ACD/KOC (pH 5.5): 613.74
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 31.04
ACD/KOC (pH 7.4): 344.37
Polar Surface Area: 140 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 68.9±5.0 dyne/cm
Molar Volume: 310.3±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-015  (Modified Grain method)
    Subcooled liquid VP: 8.06E-013 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):  15.06
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  146.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.173E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -15.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6461
   Biowin2 (Non-Linear Model)     :   0.8383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2921  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4899  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5713
   Biowin6 (MITI Non-Linear Model):   0.1341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7591
 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):  1.07E-010 Pa (8.06E-013 mm Hg)
  Log Koa (Koawin est  ): 19.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.79E+004 
       Octanol/air (Koa) model:  2.65E+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 = 555.7316 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 562.1915 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   13.858 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   13.698 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   171.681259 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   172.250000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     9.612 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     9.580 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  89.23
      Log Koc:  1.951 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.468E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.132  days   
  Kb Half-Life at pH 7:     231.317  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.114 (BCF = 129.9)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.222E+014  hours   (5.092E+012 days)
    Half-Life from Model Lake : 1.333E+015  hours   (5.555E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.000134        0.119        1000       
   Water     11.5            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.19            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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