ChemSpider 2D Image | brasimarin C | C25H24O5

brasimarin C

  • Molecular FormulaC25H24O5
  • Average mass404.455 Da
  • Monoisotopic mass404.162384 Da
  • ChemSpider ID8516627
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(8R,9R)-5-Hydroxy-8,9-dimethyl-6-(3-methyl-2-buten-1-yl)-4-phenyl-8,9-dihydro-2H,10H-pyrano[2,3-f]chromen-2,10-dion [German] [ACD/IUPAC Name]
(8R,9R)-5-Hydroxy-8,9-dimethyl-6-(3-methyl-2-buten-1-yl)-4-phenyl-8,9-dihydro-2H,10H-pyrano[2,3-f]chromene-2,10-dione [ACD/IUPAC Name]
(8R,9R)-5-Hydroxy-8,9-diméthyl-6-(3-méthyl-2-butén-1-yl)-4-phényl-8,9-dihydro-2H,10H-pyrano[2,3-f]chromène-2,10-dione [French] [ACD/IUPAC Name]
2H,10H-Benzo[1,2-b:3,4-b']dipyran-2,10-dione, 8,9-dihydro-5-hydroxy-8,9-dimethyl-6-(3-methyl-2-buten-1-yl)-4-phenyl-, (8R,9R)- [ACD/Index Name]
brasimarin C

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 625.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 216.1±25.0 °C
Index of Refraction: 1.604
Molar Refractivity: 112.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.72
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 12049.59
ACD/KOC (pH 5.5): 24763.89
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 362.88
ACD/KOC (pH 7.4): 745.78
Polar Surface Area: 73 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 327.8±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.79E-014  (Modified Grain method)
    Subcooled liquid VP: 2.17E-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):  0.8169
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1661 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.075E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -12.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1665
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3685  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2541
   Biowin6 (MITI Non-Linear Model):   0.0239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1076
 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):  2.89E-009 Pa (2.17E-011 mm Hg)
  Log Koa (Koawin est  ): 17.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+003 
       Octanol/air (Koa) model:  4.21E+004 
   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 = 367.3009 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.967 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.199997 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.197 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    :  1.052E+005
      Log Koc:  5.022 

 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 = 2.180 (BCF = 151.5)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  9.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.221E+011  hours   (5.089E+009 days)
    Half-Life from Model Lake : 1.333E+012  hours   (5.552E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.00291         0.256        1000       
   Water     10.2            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  16.1            8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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