ChemSpider 2D Image | (2,6'-Bi-2H-1-benzopyran)-4(3H)-one, 5,7-dihydroxy-2',2'-dimethyl-8'-(3-methyl-2-butenyl)-, (S)- | C25H26O5

(2,6'-Bi-2H-1-benzopyran)-4(3H)-one, 5,7-dihydroxy-2',2'-dimethyl-8'-(3-methyl-2-butenyl)-, (S)-

  • Molecular FormulaC25H26O5
  • Average mass406.471 Da
  • Monoisotopic mass406.178009 Da
  • ChemSpider ID169279

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2,6'-Bi-2H-1-benzopyran)-4(3H)-one, 5,7-dihydroxy-2',2'-dimethyl-8'-(3-methyl-2-butenyl)-, (S)-
(2S)-5,7-Dihydroxy-2',2'-dimethyl-8'-(3-methyl-2-buten-1-yl)-2,3-dihydro-2'H,4H-2,6'-bichromen-4-on [German] [ACD/IUPAC Name]
(2S)-5,7-Dihydroxy-2',2'-dimethyl-8'-(3-methyl-2-buten-1-yl)-2,3-dihydro-2'H,4H-2,6'-bichromen-4-one [ACD/IUPAC Name]
(2S)-5,7-Dihydroxy-2',2'-diméthyl-8'-(3-méthyl-2-butén-1-yl)-2,3-dihydro-2'H,4H-2,6'-bichromén-4-one [French] [ACD/IUPAC Name]
[2,6'-Bi-2H-1-benzopyran]-4(3H)-one, 5,7-dihydroxy-2',2'-dimethyl-8'-(3-methyl-2-buten-1-yl)-, (2S)- [ACD/Index Name]
(2S)-5,7-dihydroxy-2',2'-dimethyl-8'-(3-methylbut-2-en-1-yl)-2,3-dihydro-2'H,4H-2,6'-bichromen-4-one
116174-67-5 [RN]
CHEMBL470655
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL470655/
sigmoidin E
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 617.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.0±3.0 kJ/mol
Flash Point: 212.2±25.0 °C
Index of Refraction: 1.610
Molar Refractivity: 114.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.43
ACD/LogD (pH 5.5): 6.49
ACD/BCF (pH 5.5): 50145.23
ACD/KOC (pH 5.5): 80116.65
ACD/LogD (pH 7.4): 6.09
ACD/BCF (pH 7.4): 20051.35
ACD/KOC (pH 7.4): 32035.88
Polar Surface Area: 76 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 330.2±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) =  7.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-014  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  0.009013
       log Kow used: 7.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31476 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.946E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.11  (KowWin est)
  Log Kaw used:  -11.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9270
   Biowin2 (Non-Linear Model)     :   0.8756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9880  (months      )
   Biowin4 (Primary Survey Model) :   3.2507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2145
   Biowin6 (MITI Non-Linear Model):   0.0344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5019
 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):  1.79E-009 Pa (1.34E-011 mm Hg)
  Log Koa (Koawin est  ): 19.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E+003 
       Octanol/air (Koa) model:  2.77E+006 
   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 = 392.7522 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.608 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.099998 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     36.591 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    :  3.985E+005
      Log Koc:  5.600 

 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 = 3.821 (BCF = 6619)
       log Kow used: 7.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.231E+010  hours   (1.763E+009 days)
    Half-Life from Model Lake : 4.615E+011  hours   (1.923E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.00216         0.315        1000       
   Water     1.44            1.44e+003    1000       
   Soil      34.6            2.88e+003    1000       
   Sediment  63.9            1.3e+004     0          
     Persistence Time: 5.02e+003 hr

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