ChemSpider 2D Image | Cedriret | C16H16O6

Cedriret

  • Molecular FormulaC16H16O6
  • Average mass304.295 Da
  • Monoisotopic mass304.094696 Da
  • ChemSpider ID120094

More details:

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

2,5-Cyclohexadien-1-one, 4-(3,5-dimethoxy-4-oxo-2,5-cyclohexadien-1-ylidene)-2,6-dimethoxy- [ACD/Index Name]
3,3',5,5'-Tetramethoxy-1,1'-bi(2,5-cyclohexadien-1-yliden)-4,4'-dion [German] [ACD/IUPAC Name]
3,3',5,5'-Tetramethoxy-1,1'-bi(2,5-cyclohexadien-1-ylidene)-4,4'-dione [ACD/IUPAC Name]
3,3',5,5'-Tétraméthoxy-1,1'-bi(2,5-cyclohexadién-1-ylidène)-4,4'-dione [French] [ACD/IUPAC Name]
3,3',5,5'-Tetramethoxy-1,1'-bi(cyclohexa-2,5-dien-1-ylidene)-4,4'-dione
3,3',5,5'-tetramethoxydiphenoquinone
4-(3,5-Dimethoxy-4-oxo-2,5-cyclohexadien-1-ylidene)-2,6-dimethoxy-2,5-cyclohexadien-1-one
493-74-3 [RN]
Cedriret
Cerulignone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1890068 [DBID]
361895_ALDRICH [DBID]
NSC 401175 [DBID]
NSC401175 [DBID]
NSC406032 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 629.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 280.6±31.5 °C
Index of Refraction: 1.561
Molar Refractivity: 77.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.08
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.16
ACD/KOC (pH 5.5): 38.73
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.16
ACD/KOC (pH 7.4): 38.73
Polar Surface Area: 71 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 45.0±5.0 dyne/cm
Molar Volume: 239.1±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-007  (Modified Grain method)
    Subcooled liquid VP: 6.63E-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):  621.4
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.347E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -8.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7731
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4471  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3253  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0746
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5891
 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):  0.000884 Pa (6.63E-006 mm Hg)
  Log Koa (Koawin est  ): 9.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00339 
       Octanol/air (Koa) model:  0.000807 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.109 
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  0.0607 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.8353 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.747 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.675000 E-17 cm3/molecule-sec
      Half-Life =     0.172 Days (at 7E11 mol/cm3)
      Half-Life =      4.120 Hrs
   Fraction sorbed to airborne particulates (phi): 0.161 (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 = 0.446 (BCF = 2.79)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.441E+006  hours   (1.85E+005 days)
    Half-Life from Model Lake : 4.844E+007  hours   (2.018E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.00294         1.1          1000       
   Water     33.4            900          1000       
   Soil      66.5            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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