ChemSpider 2D Image | (8Z)-8-Ethylidene-4-methoxy-7,8-dihydro-2H,5H-pyrano[4,3-b]pyran-2,5-dione | C11H10O5

(8Z)-8-Ethylidene-4-methoxy-7,8-dihydro-2H,5H-pyrano[4,3-b]pyran-2,5-dione

  • Molecular FormulaC11H10O5
  • Average mass222.194 Da
  • Monoisotopic mass222.052826 Da
  • ChemSpider ID4955770
  • Double-bond stereo - Double-bond stereo


More details:






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

(8Z)-8-Ethyliden-4-methoxy-7,8-dihydro-2H,5H-pyrano[4,3-b]pyran-2,5-dion [German] [ACD/IUPAC Name]
(8Z)-8-Ethylidene-4-methoxy-7,8-dihydro-2H,5H-pyrano[4,3-b]pyran-2,5-dione [ACD/IUPAC Name]
(8Z)-8-Éthylidène-4-méthoxy-7,8-dihydro-2H,5H-pyrano[4,3-b]pyrane-2,5-dione [French] [ACD/IUPAC Name]
2H,5H-Pyrano[4,3-b]pyran-2,5-dione, 8-ethylidene-7,8-dihydro-4-methoxy-, (8Z)- [ACD/Index Name]
2H,5H-Pyrano(4,3-b)pyran-2,5-dione, 8-ethylidene-7,8-dihydro-4-methoxy- (E)-
56775-57-6 [RN]
Coarctatin

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

Density: 1.3±0.1 g/cm3
Boiling Point: 453.5±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: 207.6±28.8 °C
Index of Refraction: 1.557
Molar Refractivity: 53.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.73
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.96
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.96
Polar Surface Area: 62 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 165.3±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) =  -1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.16E-007  (Modified Grain method)
    Subcooled liquid VP: 1.02E-005 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):  6.384e+005
       log Kow used: -1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72621 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.195E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.50  (KowWin est)
  Log Kaw used:  -5.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6428
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9799  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9753  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7730
   Biowin6 (MITI Non-Linear Model):   0.7736
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4963
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00136 Pa (1.02E-005 mm Hg)
  Log Koa (Koawin est  ): 4.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00221 
       Octanol/air (Koa) model:  4.31E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0738 
       Mackay model           :  0.15 
       Octanol/air (Koa) model:  3.44E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.7806 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.724 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   411.545013 E-17 cm3/molecule-sec
      Half-Life =     0.003 Days (at 7E11 mol/cm3)
      Half-Life =      4.010 Min
   Fraction sorbed to airborne particulates (phi): 0.112 (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 = 0.500 (BCF = 3.162)
       log Kow used: -1.50 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.979E+004  hours   (824.6 days)
    Half-Life from Model Lake :  2.16E+005  hours   (9001 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00904         0.0623       1000       
   Water     47.9            360          1000       
   Soil      52              720          1000       
   Sediment  0.0877          3.24e+003    0          
     Persistence Time: 344 hr




                    

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