ChemSpider 2D Image | 2-[(3R)-7-Hydroxy-3,4-dihydro-2H-chromen-3-yl]-5-methoxy-1,4-benzoquinone | C16H14O5

2-[(3R)-7-Hydroxy-3,4-dihydro-2H-chromen-3-yl]-5-methoxy-1,4-benzoquinone

  • Molecular FormulaC16H14O5
  • Average mass286.279 Da
  • Monoisotopic mass286.084137 Da
  • ChemSpider ID294832

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2,5-Cyclohexadiene-1,4-dione, 2-(3,4-dihydro-7-hydroxy-2H-1-benzopyran-3-yl)-5-methoxy-, (R)-
2,5-Cyclohexadiene-1,4-dione, 2-[(3R)-3,4-dihydro-7-hydroxy-2H-1-benzopyran-3-yl]-5-methoxy- [ACD/Index Name]
2-[(3R)-7-Hydroxy-3,4-dihydro-2H-chromen-3-yl]-5-methoxy-1,4-benzochinon [German] [ACD/IUPAC Name]
2-[(3R)-7-Hydroxy-3,4-dihydro-2H-chromen-3-yl]-5-methoxy-1,4-benzoquinone [ACD/IUPAC Name]
2-[(3R)-7-Hydroxy-3,4-dihydro-2H-chromén-3-yl]-5-méthoxy-1,4-benzoquinone [French] [ACD/IUPAC Name]
(3R)-Claussequinone
2-[(3R)-7-HYDROXY-3,4-DIHYDRO-2H-1-BENZOPYRAN-3-YL]-5-METHOXYCYCLOHEXA-2,5-DIENE-1,4-DIONE
35878-39-8 [RN]
3R-Claussequinone
CHALCONE ANALOG
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC331934 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 490.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 185.3±22.2 °C
Index of Refraction: 1.631
Molar Refractivity: 73.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.71
ACD/KOC (pH 5.5): 403.85
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.61
ACD/KOC (pH 7.4): 402.47
Polar Surface Area: 73 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 60.4±5.0 dyne/cm
Molar Volume: 206.4±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-009  (Modified Grain method)
    Subcooled liquid VP: 1.32E-007 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):  743.1
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2882.3 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 :   3.66E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.404E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -13.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5799
   Biowin2 (Non-Linear Model)     :   0.1600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4363  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4288  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3708
   Biowin6 (MITI Non-Linear Model):   0.1247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6615
 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):  1.76E-005 Pa (1.32E-007 mm Hg)
  Log Koa (Koawin est  ): 16.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  2.6E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.86 
       Mackay model           :  0.932 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.9620 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.530 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.012500 E-17 cm3/molecule-sec
      Half-Life =     0.569 Days (at 7E11 mol/cm3)
      Half-Life =     13.667 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.04
      Log Koc:  1.580 

 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 = 0.993 (BCF = 9.838)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.707E+012  hours   (1.128E+011 days)
    Half-Life from Model Lake : 2.953E+013  hours   (1.23E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       3.08e-008       0.985        1000       
   Water     19.7            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.0988          8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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