ChemSpider 2D Image | fulvoplumierin | C14H12O4

fulvoplumierin

  • Molecular FormulaC14H12O4
  • Average mass244.243 Da
  • Monoisotopic mass244.073563 Da
  • ChemSpider ID4444873
  • Double-bond stereo - Double-bond stereo


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(7E)-7-[(2E)-2-Butén-1-ylidène]-1-oxo-1,7-dihydrocyclopenta[c]pyrane-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
(E,E)-7-(2-Butenylidene)-1,7-dihydro-1-oxocyclopenta[c]pyran-4-carboxylic acid methyl ester
20867-01-0 [RN]
3-(2-Butenylidene)-2-carboxy-a-(hydroxymethylene)-1,4-cyclopentadiene-1-acetic Acid d-Lactone Methyl Ester
Cyclopenta(c)pyran-4-carboxylic acid, 7-(2-butenylidene)-1,7-dihydro-1-oxo-, methyl ester, (E,E)-
Cyclopenta[c]pyran-4-carboxylic acid, 7- (2-butenylidene)-1,7-dihydro-1-oxo-, methyl ester, (E,E)-
Cyclopenta[c]pyran-4-carboxylic acid, 7-[(2E)-2-buten-1-ylidene]-1,7-dihydro-1-oxo-, methyl ester, (7E)- [ACD/Index Name]
fulvoplumierin
Methyl (7E)-7-(2E)-2-buten-1-ylidene-1,7-dihydro-1-oxocyclopenta[c]pyran-4-carboxylate
Methyl (7E)-7-[(2E)-2-buten-1-ylidene]-1-oxo-1,7-dihydrocyclopenta[c]pyran-4-carboxylate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

88W5O194BU [DBID]
AIDS002404 [DBID]
AIDS-002404 [DBID]
C09778 [DBID]
NSC 609064 [DBID]
NSC 661970 [DBID]
NSC609064 [DBID]
NSC661970 [DBID]
UNII:88W5O194BU [DBID]
UNII-88W5O194BU [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: 455.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 239.3±20.2 °C
Index of Refraction: 1.584
Molar Refractivity: 65.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.14
ACD/KOC (pH 5.5): 417.22
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.14
ACD/KOC (pH 7.4): 417.22
Polar Surface Area: 53 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 45.6±5.0 dyne/cm
Molar Volume: 194.7±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-006  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  335.8
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  316.22 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.28E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.278E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -4.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0881
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2382  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2223  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7109
   Biowin6 (MITI Non-Linear Model):   0.6403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2618
 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):  0.00329 Pa (2.47E-005 mm Hg)
  Log Koa (Koawin est  ): 6.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000911 
       Octanol/air (Koa) model:  1.31E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0319 
       Mackay model           :  0.0679 
       Octanol/air (Koa) model:  0.000104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.1550 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 165.6150 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.806 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.775 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.728750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.297500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    15.910 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    11.971 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0499 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  420.4
      Log Koc:  2.624 

 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 = 0.995 (BCF = 9.879)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  7.28E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1258  hours   (52.44 days)
    Half-Life from Model Lake : 1.386E+004  hours   (577.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.164           1.46         1000       
   Water     29.8            360          1000       
   Soil      69.9            720          1000       
   Sediment  0.134           3.24e+003    0          
     Persistence Time: 428 hr




                    

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