ChemSpider 2D Image | (5Z)-5-[(2E,6E)-7-(Trimethylsilyl)-2,6-heptadien-4-yn-1-ylidene]-2(5H)-furanone | C14H16O2Si

(5Z)-5-[(2E,6E)-7-(Trimethylsilyl)-2,6-heptadien-4-yn-1-ylidene]-2(5H)-furanone

  • Molecular FormulaC14H16O2Si
  • Average mass244.361 Da
  • Monoisotopic mass244.091949 Da
  • ChemSpider ID9992066

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-[(2E,6E)-7-(Trimethylsilyl)-2,6-heptadien-4-in-1-yliden]-2(5H)-furanon [German] [ACD/IUPAC Name]
(5Z)-5-[(2E,6E)-7-(Trimethylsilyl)-2,6-heptadien-4-yn-1-ylidene]-2(5H)-furanone [ACD/IUPAC Name]
(5Z)-5-[(2E,6E)-7-(Triméthylsilyl)-2,6-heptadién-4-yn-1-ylidène]-2(5H)-furanone [French] [ACD/IUPAC Name]
2(5H)-Furanone, 5-[(2E,6E)-7-(trimethylsilyl)-2,6-heptadien-4-yn-1-ylidene]-, (5Z)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 309.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 120.4±18.1 °C
Index of Refraction: 1.577
Molar Refractivity: 74.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 192.18
ACD/KOC (pH 5.5): 1500.67
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 192.18
ACD/KOC (pH 7.4): 1500.67
Polar Surface Area: 26 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 225.1±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-005  (Modified Grain method)
    Subcooled liquid VP: 7.83E-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):  26.13
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24073 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.231E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -1.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8054
   Biowin2 (Non-Linear Model)     :   0.9739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7994  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3734
   Biowin6 (MITI Non-Linear Model):   0.1388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2546
 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):  0.0104 Pa (7.83E-005 mm Hg)
  Log Koa (Koawin est  ): 5.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000287 
       Octanol/air (Koa) model:  5.4E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0103 
       Mackay model           :  0.0225 
       Octanol/air (Koa) model:  4.32E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 312.8143 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 322.6943 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.619 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   23.865 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.075500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.163000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.066 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =  1418.949 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3577
      Log Koc:  3.553 

 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 = 1.994 (BCF = 98.63)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.000352 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.195  hours
    Half-Life from Model Lake :      176.8  hours   (7.369 days)

 Removal In Wastewater Treatment:
    Total removal:              24.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    12.03  percent
    Total to Air:               12.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.128           0.795        1000       
   Water     18.7            360          1000       
   Soil      80.3            720          1000       
   Sediment  0.83            3.24e+003    0          
     Persistence Time: 408 hr

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