ChemSpider 2D Image | Balanopholin | C20H20O6

Balanopholin

  • Molecular FormulaC20H20O6
  • Average mass356.369 Da
  • Monoisotopic mass356.125977 Da
  • ChemSpider ID10366582

  • 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

(-)-balanophonin
(2E)-3-[(2S,3R)-2-(4-Hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]acrylaldehyd [German] [ACD/IUPAC Name]
(2E)-3-[(2S,3R)-2-(4-Hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]acrylaldehyde [ACD/IUPAC Name]
(2E)-3-[(2S,3R)-2-(4-Hydroxy-3-méthoxyphényl)-3-(hydroxyméthyl)-7-méthoxy-2,3-dihydro-1-benzofuran-5-yl]acrylaldéhyde [French] [ACD/IUPAC Name]
(2E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
2-Propenal, 3-[(2S,3R)-2,3-dihydro-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-5-benzofuranyl]-, (2E)- [ACD/Index Name]
Balanopholin
Balanophonin
(+)-balanophonin
(+)-DCA-L
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 552.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.7±3.0 kJ/mol
    Flash Point: 197.0±23.6 °C
    Index of Refraction: 1.621
    Molar Refractivity: 97.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 11.57
    ACD/KOC (pH 5.5): 200.75
    ACD/LogD (pH 7.4): 1.70
    ACD/BCF (pH 7.4): 11.52
    ACD/KOC (pH 7.4): 199.89
    Polar Surface Area: 85 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 277.1±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-013  (Modified Grain method)
    Subcooled liquid VP: 7.91E-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):  181.8
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  521.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.764E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -17.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5875
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4011  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8622  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9586
   Biowin6 (MITI Non-Linear Model):   0.8902
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9006
 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):  1.05E-008 Pa (7.91E-011 mm Hg)
  Log Koa (Koawin est  ): 19.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  284 
       Octanol/air (Koa) model:  2.04E+007 
   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 = 129.8199 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 132.4039 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.989 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.969 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.168000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.336000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     6.821 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.411 Days (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    :  2132
      Log Koc:  3.329 

 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 = 0.457 (BCF = 2.863)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.68E+016  hours   (6.999E+014 days)
    Half-Life from Model Lake : 1.832E+017  hours   (7.635E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       9.11e-009       1.95         1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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