ChemSpider 2D Image | buceracidin A | C21H20O6

buceracidin A

  • Molecular FormulaC21H20O6
  • Average mass368.380 Da
  • Monoisotopic mass368.125977 Da
  • ChemSpider ID9265055

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(7R,8R)-5-Hydroxy-8-(2-hydroxyphenyl)-7-methoxy-2,2-dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-6-on [German] [ACD/IUPAC Name]
(7R,8R)-5-Hydroxy-8-(2-hydroxyphenyl)-7-methoxy-2,2-dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-6-one [ACD/IUPAC Name]
(7R,8R)-5-Hydroxy-8-(2-hydroxyphényl)-7-méthoxy-2,2-diméthyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromén-6-one [French] [ACD/IUPAC Name]
2H,6H-Benzo[1,2-b:5,4-b']dipyran-6-one, 7,8-dihydro-5-hydroxy-8-(2-hydroxyphenyl)-7-methoxy-2,2-dimethyl-, (7R,8R)- [ACD/Index Name]
buceracidin A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL462729/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 535.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 189.6±23.6 °C
Index of Refraction: 1.664
Molar Refractivity: 97.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1349.65
ACD/KOC (pH 5.5): 6015.20
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 470.05
ACD/KOC (pH 7.4): 2094.93
Polar Surface Area: 85 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 66.8±5.0 dyne/cm
Molar Volume: 262.4±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-012  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  1.152
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  210.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.227E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -13.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5431
   Biowin2 (Non-Linear Model)     :   0.1803
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1383  (months      )
   Biowin4 (Primary Survey Model) :   3.3645  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3793
   Biowin6 (MITI Non-Linear Model):   0.0750
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4202
 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):  2.43E-008 Pa (1.82E-010 mm Hg)
  Log Koa (Koawin est  ): 18.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  124 
       Octanol/air (Koa) model:  7.69E+005 
   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 = 315.5311 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.407 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  4386
      Log Koc:  3.642 

 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 = 2.246 (BCF = 176.2)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.732E+012  hours   (7.215E+010 days)
    Half-Life from Model Lake : 1.889E+013  hours   (7.87E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       1.83e-005       0.766        1000       
   Water     6.46            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  16.5            1.3e+004     0          
     Persistence Time: 3.41e+003 hr

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