ChemSpider 2D Image | (5Z)-5-[(2E,4E,6E,12E)-2,4,6,12-Tetradecatetraene-8,10-diyn-1-ylidene]-2(5H)-furanone | C18H14O2

(5Z)-5-[(2E,4E,6E,12E)-2,4,6,12-Tetradecatetraene-8,10-diyn-1-ylidene]-2(5H)-furanone

  • Molecular FormulaC18H14O2
  • Average mass262.303 Da
  • Monoisotopic mass262.099365 Da
  • ChemSpider ID4943760
  • Double-bond stereo - Double-bond stereo


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

(5Z)-5-[(2E,4E,6E,12E)-2,4,6,12-Tetradecatetraen-8,10-diin-1-yliden]-2(5H)-furanon [German] [ACD/IUPAC Name]
(5Z)-5-[(2E,4E,6E,12E)-2,4,6,12-Tetradecatetraene-8,10-diyn-1-ylidene]-2(5H)-furanone [ACD/IUPAC Name]
(5Z)-5-[(2E,4E,6E,12E)-2,4,6,12-Tétradécatétraène-8,10-diyn-1-ylidène]-2(5H)-furanone [French] [ACD/IUPAC Name]
2(5H)-Furanone, 5-[(2E,4E,6E,12E)-2,4,6,12-tetradecatetraene-8,10-diyn-1-ylidene]-, (5Z)- [ACD/Index Name]
132971-61-0 [RN]
2(5H)-Furanone, 5-(2,4,6,12-tetradecatetraene-8,10-diynylidene)-, (Z,E,E,E,E)-
Xerulin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 476.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 201.7±23.9 °C
Index of Refraction: 1.651
Molar Refractivity: 82.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 646.18
ACD/KOC (pH 5.5): 3574.80
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 646.18
ACD/KOC (pH 7.4): 3574.80
Polar Surface Area: 26 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 58.0±3.0 dyne/cm
Molar Volume: 225.9±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.22E-008  (Modified Grain method)
    Subcooled liquid VP: 2.45E-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):  3.274
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.879 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.720E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -2.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7968
   Biowin2 (Non-Linear Model)     :   0.9665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7597  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3440
   Biowin6 (MITI Non-Linear Model):   0.0938
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1196
 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):  0.000327 Pa (2.45E-006 mm Hg)
  Log Koa (Koawin est  ): 6.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00918 
       Octanol/air (Koa) model:  8.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.249 
       Mackay model           :  0.424 
       Octanol/air (Koa) model:  6.82E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 354.5680 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 372.8460 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   21.720 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   20.655 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.282250 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.938500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   723.075 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   561.592 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.336 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.46E+004
      Log Koc:  4.539 

 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 = 2.717 (BCF = 521.6)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.000194 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.541  hours
    Half-Life from Model Lake :      207.2  hours   (8.631 days)

 Removal In Wastewater Treatment:
    Total removal:              55.49  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    51.08  percent
    Total to Air:                3.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0895          0.683        1000       
   Water     17.8            360          1000       
   Soil      76.1            720          1000       
   Sediment  5.98            3.24e+003    0          
     Persistence Time: 458 hr




                    

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