ChemSpider 2D Image | (2S)-2-{3,4-Dihydroxy-5-[(2E)-7-hydroxy-3,7-dimethyl-2-octen-1-yl]phenyl}-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one | C25H30O7

(2S)-2-{3,4-Dihydroxy-5-[(2E)-7-hydroxy-3,7-dimethyl-2-octen-1-yl]phenyl}-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one

  • Molecular FormulaC25H30O7
  • Average mass442.501 Da
  • Monoisotopic mass442.199158 Da
  • ChemSpider ID552889
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-{3,4-Dihydroxy-5-[(2E)-7-hydroxy-3,7-dimethyl-2-octen-1-yl]phenyl}-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(2S)-2-{3,4-Dihydroxy-5-[(2E)-7-hydroxy-3,7-dimethyl-2-octen-1-yl]phenyl}-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(2S)-2-{3,4-Dihydroxy-5-[(2E)-7-hydroxy-3,7-diméthyl-2-octén-1-yl]phényl}-5,7-dihydroxy-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
(2S)-2-{3,4-Dihydroxy-5-[(2E)-7-hydroxy-3,7-dimethyloct-2-en-1-yl]phenyl}-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one
4H-1-Benzopyran-4-one, 2-[3,4-dihydroxy-5-[(2E)-7-hydroxy-3,7-dimethyl-2-octen-1-yl]phenyl]-2,3-dihydro-5,7-dihydroxy-, (2S)- [ACD/Index Name]
4H-1-benzopyran-4-one, 2-[3,4-dihydroxy-5-[(2E)-7-hydroxy-3,7-dimethyl-2-octenyl]phenyl]-2,3-dihydro-5,7-dihydroxy-, (2S)-
2-{3,4-dihydroxy-5-[(2E)-7-hydroxy-3,7-dimethyloct-2-en-1-yl]phenyl}-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one
propolin B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 717.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.1±3.0 kJ/mol
Flash Point: 244.5±26.4 °C
Index of Refraction: 1.630
Molar Refractivity: 120.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 964.18
ACD/KOC (pH 5.5): 4734.87
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 375.43
ACD/KOC (pH 7.4): 1843.64
Polar Surface Area: 127 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 337.5±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-017  (Modified Grain method)
    Subcooled liquid VP: 1.19E-014 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):  0.5353
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7398 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.252E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -22.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0096
   Biowin2 (Non-Linear Model)     :   0.7327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0792  (months      )
   Biowin4 (Primary Survey Model) :   3.2010  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1760
   Biowin6 (MITI Non-Linear Model):   0.0290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2138
 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):  1.59E-012 Pa (1.19E-014 mm Hg)
  Log Koa (Koawin est  ): 27.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+006 
       Octanol/air (Koa) model:  8.59E+014 
   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 = 343.6452 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.410 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 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    :  1.438E+005
      Log Koc:  5.158 

 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 = 2.591 (BCF = 390.1)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.51E+020  hours   (3.129E+019 days)
    Half-Life from Model Lake : 8.193E+021  hours   (3.414E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       8.01e-010       0.345        1000       
   Water     4.6             1.44e+003    1000       
   Soil      64.9            2.88e+003    1000       
   Sediment  30.5            1.3e+004     0          
     Persistence Time: 4.05e+003 hr




                    

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