ChemSpider 2D Image | (2S,3'S)-3',5,7,8'-Tetrahydroxy-2',2'-dimethyl-2,3,3',4'-tetrahydro-2'H,4H-2,6'-bichromen-4-one | C20H20O7

(2S,3'S)-3',5,7,8'-Tetrahydroxy-2',2'-dimethyl-2,3,3',4'-tetrahydro-2'H,4H-2,6'-bichromen-4-one

  • Molecular FormulaC20H20O7
  • Average mass372.369 Da
  • Monoisotopic mass372.120911 Da
  • ChemSpider ID114575

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3'S)-3',5,7,8'-Tetrahydroxy-2',2'-dimethyl-2,3,3',4'-tetrahydro-2'H,4H-2,6'-bichromen-4-on [German] [ACD/IUPAC Name]
(2S,3'S)-3',5,7,8'-Tetrahydroxy-2',2'-dimethyl-2,3,3',4'-tetrahydro-2'H,4H-2,6'-bichromen-4-one [ACD/IUPAC Name]
(2S,3'S)-3',5,7,8'-Tétrahydroxy-2',2'-diméthyl-2,3,3',4'-tétrahydro-2'H,4H-2,6'-bichromén-4-one [French] [ACD/IUPAC Name]
[2,6'-Bi-2H-1-benzopyran]-4(3H)-one, 3',4'-dihydro-3',5,7,8'-tetrahydroxy-2',2'-dimethyl-, (2S,3'S)- [ACD/Index Name]
(2,6'-Bi-4H-1-Benzopyran)-4-one, 2,2',3,3'-tetrahydro-3',5,7,8'-tetrahydroxy-2',2'-dimethyl-, (S-(R*,R*))-
106533-44-2 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL516331/
Sigmoidin D
Sigmoidin-D

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

Density: 1.5±0.1 g/cm3
Boiling Point: 656.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.5±3.0 kJ/mol
Flash Point: 237.9±25.0 °C
Index of Refraction: 1.662
Molar Refractivity: 94.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 85.50
ACD/KOC (pH 5.5): 835.99
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 33.69
ACD/KOC (pH 7.4): 329.43
Polar Surface Area: 116 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 67.1±3.0 dyne/cm
Molar Volume: 256.5±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.08E-015  (Modified Grain method)
    Subcooled liquid VP: 1.65E-012 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):  167.7
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1663.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.21E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.069E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -20.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2178
   Biowin2 (Non-Linear Model)     :   0.9886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2797  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5344
   Biowin6 (MITI Non-Linear Model):   0.2473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1308
 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):  2.2E-010 Pa (1.65E-012 mm Hg)
  Log Koa (Koawin est  ): 23.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+004 
       Octanol/air (Koa) model:  7.43E+010 
   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 = 278.9060 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.612 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1985
      Log Koc:  3.298 

 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 = 0.733 (BCF = 5.413)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.567E+019  hours   (6.529E+017 days)
    Half-Life from Model Lake : 1.709E+020  hours   (7.123E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       4.86e-010       0.92         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.266           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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