ChemSpider 2D Image | 2,3-Dimethoxy-5-[(1R)-1-phenyl-2-propen-1-yl]-1,4-benzoquinone | C17H16O4

2,3-Dimethoxy-5-[(1R)-1-phenyl-2-propen-1-yl]-1,4-benzoquinone

  • Molecular FormulaC17H16O4
  • Average mass284.306 Da
  • Monoisotopic mass284.104858 Da
  • ChemSpider ID102942

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-3,4-Dimethoxydalbergione
2,3-Dimethoxy-5-((1R)-1-phenyl-2-propenyl)-2,5-cyclohexadiene-1,4-dione
2,3-Dimethoxy-5-[(1R)-1-phenyl-2-propen-1-yl]-1,4-benzochinon [German] [ACD/IUPAC Name]
2,3-Dimethoxy-5-[(1R)-1-phenyl-2-propen-1-yl]-1,4-benzoquinone [ACD/IUPAC Name]
2,3-Diméthoxy-5-[(1R)-1-phényl-2-propén-1-yl]-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,5-Cyclohexadiene-1,4-dione, 2,3-dimethoxy-5-(1-phenyl-2-propenyl)-, (R)-
2,5-Cyclohexadiene-1,4-dione, 2,3-dimethoxy-5-[(1R)-1-phenyl-2-propen-1-yl]- [ACD/Index Name]
3,4-DIMETHOXYDALBERGIONE
3755-64-4 [RN]
41043-20-3 [RN]

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

DivK1c_006208 [DBID]
KBio1_001152 [DBID]
KBio2_001038 [DBID]
KBio2_003606 [DBID]
KBio2_006174 [DBID]
KBioGR_002206 [DBID]
KBioSS_001038 [DBID]
SDCCGMLS-0066545.P001 [DBID]
SPBio_000268 [DBID]
SpecPlus_000112 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 453.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 201.7±28.8 °C
Index of Refraction: 1.565
Molar Refractivity: 78.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.28
ACD/KOC (pH 5.5): 745.24
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.28
ACD/KOC (pH 7.4): 745.24
Polar Surface Area: 53 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 43.6±5.0 dyne/cm
Molar Volume: 240.1±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-007  (Modified Grain method)
    Subcooled liquid VP: 6.49E-006 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):  147.3
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  603.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.898E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -9.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1139
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4557  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3100  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1616
   Biowin6 (MITI Non-Linear Model):   0.0387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2558
 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):  0.000865 Pa (6.49E-006 mm Hg)
  Log Koa (Koawin est  ): 11.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00347 
       Octanol/air (Koa) model:  0.111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.111 
       Mackay model           :  0.217 
       Octanol/air (Koa) model:  0.899 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.6879 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.047 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.837500 E-17 cm3/molecule-sec
      Half-Life =     0.089 Days (at 7E11 mol/cm3)
      Half-Life =      2.142 Hrs
   Fraction sorbed to airborne particulates (phi): 0.164 (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 = 1.114 (BCF = 13)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.961E+007  hours   (3.317E+006 days)
    Half-Life from Model Lake : 8.685E+008  hours   (3.619E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.000122        1.41         1000       
   Water     17.6            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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