ChemSpider 2D Image | 5-(7-Hydroxy-8-methoxy-3,4-dihydro-2H-chromen-3-yl)-2,3-dimethoxy-1,4-benzoquinone | C18H18O7

5-(7-Hydroxy-8-methoxy-3,4-dihydro-2H-chromen-3-yl)-2,3-dimethoxy-1,4-benzoquinone

  • Molecular FormulaC18H18O7
  • Average mass346.331 Da
  • Monoisotopic mass346.105255 Da
  • ChemSpider ID8580769

More details:

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

2,5-Cyclohexadiene-1,4-dione, 5-(3,4-dihydro-7-hydroxy-8-methoxy-2H-1-benzopyran-3-yl)-2,3-dimethoxy- [ACD/Index Name]
5-(7-Hydroxy-8-methoxy-3,4-dihydro-2H-chromen-3-yl)-2,3-dimethoxy-1,4-benzochinon [German] [ACD/IUPAC Name]
5-(7-Hydroxy-8-methoxy-3,4-dihydro-2H-chromen-3-yl)-2,3-dimethoxy-1,4-benzoquinone [ACD/IUPAC Name]
5-(7-Hydroxy-8-méthoxy-3,4-dihydro-2H-chromén-3-yl)-2,3-diméthoxy-1,4-benzoquinone [French] [ACD/IUPAC Name]
7-Hydroxy-8,3',4'-trimethoxyisoflavanquinone
Amorphaquinone

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

Density: 1.4±0.1 g/cm3
Boiling Point: 561.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 205.0±23.6 °C
Index of Refraction: 1.603
Molar Refractivity: 86.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.21
ACD/KOC (pH 5.5): 170.50
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.18
ACD/KOC (pH 7.4): 169.95
Polar Surface Area: 91 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 57.9±5.0 dyne/cm
Molar Volume: 250.4±5.0 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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.59E-011  (Modified Grain method)
    Subcooled liquid VP: 7.33E-009 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):  184
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.127E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -15.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3359
   Biowin2 (Non-Linear Model)     :   0.0243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2368  (months      )
   Biowin4 (Primary Survey Model) :   3.4095  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3752
   Biowin6 (MITI Non-Linear Model):   0.0706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7309
 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):  9.77E-007 Pa (7.33E-009 mm Hg)
  Log Koa (Koawin est  ): 17.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07 
       Octanol/air (Koa) model:  2.73E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.5551 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.512500 E-17 cm3/molecule-sec
      Half-Life =     0.208 Days (at 7E11 mol/cm3)
      Half-Life =      4.989 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.697 (BCF = 4.977)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.673E+013  hours   (3.197E+012 days)
    Half-Life from Model Lake : 8.371E+014  hours   (3.488E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       1.87e-008       0.844        1000       
   Water     27.5            1.44e+003    1000       
   Soil      72.5            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.72e+003 hr

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