ChemSpider 2D Image | 8-Hydroxy-1,3-dimethyl-6-(3,4,5-trimethoxyphenyl)-4H-cyclohepta[c]furan-4-one | C20H20O6

8-Hydroxy-1,3-dimethyl-6-(3,4,5-trimethoxyphenyl)-4H-cyclohepta[c]furan-4-one

  • Molecular FormulaC20H20O6
  • Average mass356.369 Da
  • Monoisotopic mass356.125977 Da
  • ChemSpider ID1388164

More details:






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

4H-Cyclohepta[c]furan-4-one, 8-hydroxy-1,3-dimethyl-6-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
8-Hydroxy-1,3-dimethyl-6-(3,4,5-trimethoxyphenyl)-4H-cyclohepta[c]furan-4-on [German] [ACD/IUPAC Name]
8-Hydroxy-1,3-dimethyl-6-(3,4,5-trimethoxyphenyl)-4H-cyclohepta[c]furan-4-one [ACD/IUPAC Name]
8-Hydroxy-1,3-diméthyl-6-(3,4,5-triméthoxyphényl)-4H-cyclohepta[c]furan-4-one [French] [ACD/IUPAC Name]
374762-10-4 [RN]
4-hydroxy-1,3-dimethyl-6-(3,4,5-trimethoxyphenyl)cyclohepta[c]furan-8-one
AC1LWRZZ
AGN-PC-0K8WI3
c20h20o6
MCULE-2976389948
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02101785 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 456.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 229.6±28.7 °C
Index of Refraction: 1.590
Molar Refractivity: 95.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 112.68
ACD/KOC (pH 5.5): 1023.90
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 107.51
ACD/KOC (pH 7.4): 976.90
Polar Surface Area: 78 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 281.6±3.0 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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-012  (Modified Grain method)
    Subcooled liquid VP: 2.49E-010 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):  3.03
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.063395 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.101E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -12.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2485
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2251  (months      )
   Biowin4 (Primary Survey Model) :   3.5351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6295
   Biowin6 (MITI Non-Linear Model):   0.2715
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2092
 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):  3.32E-008 Pa (2.49E-010 mm Hg)
  Log Koa (Koawin est  ): 16.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  90.4 
       Octanol/air (Koa) model:  9.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.9008 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.203 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1465
      Log Koc:  3.166 

 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 = 1.410 (BCF = 25.72)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.547E+011  hours   (1.061E+010 days)
    Half-Life from Model Lake : 2.778E+012  hours   (1.158E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       9.95e-005       0.186        1000       
   Water     8.8             1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.74            1.3e+004     0          
     Persistence Time: 2.85e+003 hr




                    

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