ChemSpider 2D Image | Scirpusin B | C28H22O8

Scirpusin B

  • Molecular FormulaC28H22O8
  • Average mass486.470 Da
  • Monoisotopic mass486.131470 Da
  • ChemSpider ID10264531

  • 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

1,2-Benzenediol, 4-[(E)-2-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-2,3-dihydro-6-hydroxy-4-benzofuranyl]ethenyl]- [ACD/Index Name]
4-{(E)-2-[(2S,3S)-2-(3,4-Dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]vinyl}-1,2-benzenediol [ACD/IUPAC Name]
4-{(E)-2-[(2S,3S)-2-(3,4-Dihydroxyphényl)-3-(3,5-dihydroxyphényl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]vinyl}-1,2-benzènediol [French] [ACD/IUPAC Name]
4-{(E)-2-[(2S,3S)-2-(3,4-Dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]vinyl}-1,2-benzoldiol [German] [ACD/IUPAC Name]
Scirpusin B
TRANS-SCIRPUSIN B

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

Density: 1.6±0.1 g/cm3
Boiling Point: 768.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.8±3.0 kJ/mol
Flash Point: 418.6±32.9 °C
Index of Refraction: 1.819
Molar Refractivity: 134.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 183.01
ACD/KOC (pH 5.5): 1448.83
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 174.57
ACD/KOC (pH 7.4): 1381.97
Polar Surface Area: 151 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 93.6±3.0 dyne/cm
Molar Volume: 310.2±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  746.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-021  (Modified Grain method)
    Subcooled liquid VP: 1.86E-017 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):  0.5458
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00018106 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-036  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.280E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -33.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  38.331
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5132
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3858  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4323  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0071
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3341
 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):  2.48E-015 Pa (1.86E-017 mm Hg)
  Log Koa (Koawin est  ): 38.331
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E+009 
       Octanol/air (Koa) model:  5.26E+025 
   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 = 268.2229 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 275.8229 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.712 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.920 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   130.971 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    65.486 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    :  1.319E+009
      Log Koc:  9.120 

 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 = 2.712 (BCF = 515.4)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-036 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.206E+032  hours   (1.753E+031 days)
    Half-Life from Model Lake : 4.589E+033  hours   (1.912E+032 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       2.76e-018       0.665        1000       
   Water     10.2            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  6.51            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

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