ChemSpider 2D Image | 6-(3,4-Dihydroxyphenyl)-4,8-diethoxy-1,3-dimethylcyclohepta[c]furanium | C21H23O5

6-(3,4-Dihydroxyphenyl)-4,8-diethoxy-1,3-dimethylcyclohepta[c]furanium

  • Molecular FormulaC21H23O5
  • Average mass355.404 Da
  • Monoisotopic mass355.153992 Da
  • ChemSpider ID3756134

  • Charge - Charge

More details:

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

(E)-[6-(3,4-Dihydroxyphenyl)-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-yliden](ethyl)oxonium [German] [ACD/IUPAC Name]
(E)-[6-(3,4-Dihydroxyphenyl)-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-ylidene](ethyl)oxonium [ACD/IUPAC Name]
(E)-[6-(3,4-Dihydroxyphényl)-8-éthoxy-1,3-diméthyl-4H-cyclohepta[c]furan-4-ylidène](éthyl)oxonium [French] [ACD/IUPAC Name]
6-(3,4-Dihydroxyphenyl)-4,8-diethoxy-1,3-dimethylcyclohepta[c]furanium
Cyclohepta[c]furylium, 6-(3,4-dihydroxyphenyl)-4,8-diethoxy-1,3-dimethyl-
Oxonium, [6-(3,4-dihydroxyphenyl)-8-ethoxy-1,3-dimethyl-4H-cyclohepta[c]furan-4-ylidene]ethyl-, (E)- [ACD/Index Name]

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

ZINC04856622 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 63 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.49E-011  (Modified Grain method)
    Subcooled liquid VP: 4.94E-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):  0.2492
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5621 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.406E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5719
   Biowin2 (Non-Linear Model)     :   0.0761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3681  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0043
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5438
 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):  6.59E-007 Pa (4.94E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 545.8267 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.109 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   583.200012 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.830 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.597E+005
      Log Koc:  5.982 

 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 = 3.757 (BCF = 5710)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 7.853E+006  hours   (3.272E+005 days)
    Half-Life from Model Lake : 8.567E+007  hours   (3.569E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       0.000923        0.0429       1000       
   Water     5.19            900          1000       
   Soil      39.3            1.8e+003     1000       
   Sediment  55.5            8.1e+003     0          
     Persistence Time: 2.22e+003 hr

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