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Search term: MF = 'C_{26}H_{26}O_{3}'
ChemSpider 2D Image | (2E,6E)-2,6-Bis[2-(allyloxy)benzylidene]cyclohexanone | C26H26O3

(2E,6E)-2,6-Bis[2-(allyloxy)benzylidene]cyclohexanone

  • Molecular FormulaC26H26O3
  • Average mass386.483 Da
  • Monoisotopic mass386.188202 Da
  • ChemSpider ID1381370

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,6E)-2,6-Bis[2-(allyloxy)benzyliden]cyclohexanon [German] [ACD/IUPAC Name]
(2E,6E)-2,6-Bis[2-(allyloxy)benzylidene]cyclohexanone [ACD/IUPAC Name]
(2E,6E)-2,6-Bis[2-(allyloxy)benzylidène]cyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 2,6-bis[[2-(2-propen-1-yloxy)phenyl]methylene]-, (2E,6E)- [ACD/Index Name]
(2E,6E)-2,6-bis[(2-prop-2-enoxyphenyl)methylidene]cyclohexan-1-one
2,6-Bis-(2-allyloxy-benzylidene)-cyclohexanone
445288-50-6 [RN]

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

AK-968/15359071 [DBID]
ZINC04614466 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 580.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 297.7±16.5 °C
    Index of Refraction: 1.620
    Molar Refractivity: 120.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.64
    ACD/LogD (pH 5.5): 5.88
    ACD/BCF (pH 5.5): 17265.73
    ACD/KOC (pH 5.5): 37546.03
    ACD/LogD (pH 7.4): 5.88
    ACD/BCF (pH 7.4): 17265.73
    ACD/KOC (pH 7.4): 37546.03
    Polar Surface Area: 36 Å2
    Polarizability: 47.7±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 342.7±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) =  7.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-010  (Modified Grain method)
    Subcooled liquid VP: 2.77E-008 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):  0.001969
       log Kow used: 7.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00019231 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.136E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.35  (KowWin est)
  Log Kaw used:  -8.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8342
   Biowin2 (Non-Linear Model)     :   0.8269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2063  (months      )
   Biowin4 (Primary Survey Model) :   3.4221  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3438
   Biowin6 (MITI Non-Linear Model):   0.0835
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8595
 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):  3.69E-006 Pa (2.77E-008 mm Hg)
  Log Koa (Koawin est  ): 15.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.812 
       Octanol/air (Koa) model:  560 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.9698 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.760 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    29.700001 E-17 cm3/molecule-sec
      Half-Life =     0.039 Days (at 7E11 mol/cm3)
      Half-Life =     55.564 Min
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.493E+005
      Log Koc:  5.653 

 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 = 4.333 (BCF = 2.153e+004)
       log Kow used: 7.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.796E+006  hours   (1.998E+005 days)
    Half-Life from Model Lake : 5.232E+007  hours   (2.18E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.00464         0.575        1000       
   Water     1.42            1.44e+003    1000       
   Soil      32.8            2.88e+003    1000       
   Sediment  65.8            1.3e+004     0          
     Persistence Time: 4.89e+003 hr

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