ChemSpider 2D Image | Eriocalyxin B | C20H24O5

Eriocalyxin B

  • Molecular FormulaC20H24O5
  • Average mass344.402 Da
  • Monoisotopic mass344.162384 Da
  • ChemSpider ID17330558
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(5β,6β,8α,9β,10α,13α)-6,7-Dihydroxy-7,20-epoxykaura-2,16-dien-1,15-dion [German] [ACD/IUPAC Name]
(5β,6β,8α,9β,10α,13α)-6,7-Dihydroxy-7,20-epoxykaura-2,16-diene-1,15-dione [ACD/IUPAC Name]
(5β,6β,8α,9β,10α,13α)-6,7-Dihydroxy-7,20-époxykaura-2,16-diène-1,15-dione [French] [ACD/IUPAC Name]
84745-95-9 [RN]
Eriocalyxin B
[84745-95-9] [RN]
MFCD20260372

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 551.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.4 mmHg at 25°C
    Enthalpy of Vaporization: 95.6±6.0 kJ/mol
    Flash Point: 198.9±23.6 °C
    Index of Refraction: 1.627
    Molar Refractivity: 88.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.16
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 25.67
    ACD/KOC (pH 5.5): 355.22
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 25.67
    ACD/KOC (pH 7.4): 355.14
    Polar Surface Area: 84 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 60.1±5.0 dyne/cm
    Molar Volume: 250.8±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) =  1.87
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  465.72  (Adapted Stein & Brown method)
        Melting Pt (deg C):  196.59  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.13E-011  (Modified Grain method)
        Subcooled liquid VP: 7.24E-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):  168.2
           log Kow used: 1.87 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  111.61 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.27E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.044E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.87  (KowWin est)
      Log Kaw used:  -15.285  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.155
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.3271
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6959  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.8123  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5103
       Biowin6 (MITI Non-Linear Model):   0.0644
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.1846
     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):  9.65E-008 Pa (7.24E-010 mm Hg)
      Log Koa (Koawin est  ): 17.155
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  31.1 
           Octanol/air (Koa) model:  3.51E+004 
       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 = 204.3980 E-12 cm3/molecule-sec
          Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.628 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
          Half-Life =     0.873 Days (at 7E11 mol/cm3)
          Half-Life =     20.955 Hrs
       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    :  10
          Log Koc:  1.000 
    
     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 = 0.743 (BCF = 5.527)
           log Kow used: 1.87 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.27E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.556E+013  hours   (3.565E+012 days)
        Half-Life from Model Lake : 9.333E+014  hours   (3.889E+013 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.14  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     2.05  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       1.03e-007       1.18         1000       
       Water     27              4.32e+003    1000       
       Soil      72.9            8.64e+003    1000       
       Sediment  0.0946          3.89e+004    0          
         Persistence Time: 2.69e+003 hr
    
    
    
    
                        

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