ChemSpider 2D Image | 3,6,7-Trihydroxy-2-{4-hydroxy-3-[(3-methyl-2-buten-1-yl)oxy]phenyl}-4H-chromen-4-one | C20H18O7

3,6,7-Trihydroxy-2-{4-hydroxy-3-[(3-methyl-2-buten-1-yl)oxy]phenyl}-4H-chromen-4-one

  • Molecular FormulaC20H18O7
  • Average mass370.353 Da
  • Monoisotopic mass370.105255 Da
  • ChemSpider ID4589172

More details:

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

3,6,7-Trihydroxy-2-{4-hydroxy-3-[(3-methyl-2-buten-1-yl)oxy]phenyl}-4H-chromen-4-on [German] [ACD/IUPAC Name]
3,6,7-Trihydroxy-2-{4-hydroxy-3-[(3-methyl-2-buten-1-yl)oxy]phenyl}-4H-chromen-4-one [ACD/IUPAC Name]
3,6,7-Trihydroxy-2-{4-hydroxy-3-[(3-méthyl-2-butén-1-yl)oxy]phényl}-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3,6,7-trihydroxy-2-[4-hydroxy-3-[(3-methyl-2-buten-1-yl)oxy]phenyl]- [ACD/Index Name]
139163-16-9 [RN]
4H-Benzopyran-4-one, 2-(3,4-dihydroxy-2-(3-methyl-2-butenyl)phenyl)-3,6,7-trihydroxy-
Neouralenol

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

Density: 1.5±0.1 g/cm3
Boiling Point: 648.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 234.2±25.0 °C
Index of Refraction: 1.689
Molar Refractivity: 96.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 63.43
ACD/KOC (pH 5.5): 667.55
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 10.88
ACD/KOC (pH 7.4): 114.49
Polar Surface Area: 116 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 72.2±3.0 dyne/cm
Molar Volume: 253.0±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-015  (Modified Grain method)
    Subcooled liquid VP: 4.1E-013 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):  70.23
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8691 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.61E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.437E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -18.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3480
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5711  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6939  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5698
   Biowin6 (MITI Non-Linear Model):   0.2459
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4913
 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):  5.47E-011 Pa (4.1E-013 mm Hg)
  Log Koa (Koawin est  ): 21.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.49E+004 
       Octanol/air (Koa) model:  4.04E+008 
   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 = 331.9294 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.201 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    53.500000 E-17 cm3/molecule-sec
      Half-Life =     0.021 Days (at 7E11 mol/cm3)
      Half-Life =     30.846 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    :  2303
      Log Koc:  3.362 

 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 = 0.626 (BCF = 4.223)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  9.61E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.172E+017  hours   (4.885E+015 days)
    Half-Life from Model Lake : 1.279E+018  hours   (5.329E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       2.79e-007       0.309        1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.207           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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