ChemSpider 2D Image | 2,4,6,8,10,12,14-Cyclopentadecaheptaen-1-one | C15H14O

2,4,6,8,10,12,14-Cyclopentadecaheptaen-1-one

  • Molecular FormulaC15H14O
  • Average mass210.271 Da
  • Monoisotopic mass210.104462 Da
  • ChemSpider ID2283765

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E,6Z,8E,10E,12Z,14E)-2,4,6,8,10,12,14-Cyclopentadecaheptaen-1-on [German] [ACD/IUPAC Name]
(2E,4E,6Z,8E,10E,12Z,14E)-2,4,6,8,10,12,14-Cyclopentadecaheptaen-1-one [ACD/IUPAC Name]
(2E,4E,6Z,8E,10E,12Z,14E)-2,4,6,8,10,12,14-Cyclopentadécaheptaén-1-one [French] [ACD/IUPAC Name]
2,4,6,8,10,12,14-Cyclopentadecaheptaen-1-one [ACD/Index Name] [ACD/IUPAC Name]
2,4,6,8,10,12,14-Cyclopentadecaheptaen-1-one, (2E,4E,6Z,8E,10E,12Z,14E)- [ACD/Index Name]
34070-63-8 [RN]
Annulenone

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

Density: 1.0±0.1 g/cm3
Boiling Point: 393.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 173.5±13.7 °C
Index of Refraction: 1.529
Molar Refractivity: 66.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 202.70
ACD/KOC (pH 5.5): 1559.02
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 202.70
ACD/KOC (pH 7.4): 1559.02
Polar Surface Area: 17 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 215.6±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000306  (Modified Grain method)
    Subcooled liquid VP: 0.000522 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):  7.774
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7838 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.089E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -3.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6543
   Biowin2 (Non-Linear Model)     :   0.3941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7120  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5221  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2909
   Biowin6 (MITI Non-Linear Model):   0.0901
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5851
 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):  0.0696 Pa (0.000522 mm Hg)
  Log Koa (Koawin est  ): 7.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.31E-005 
       Octanol/air (Koa) model:  5.81E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00155 
       Mackay model           :  0.00344 
       Octanol/air (Koa) model:  0.000464 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.0230 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.963 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.605000 E-17 cm3/molecule-sec
      Half-Life =     0.440 Days (at 7E11 mol/cm3)
      Half-Life =     10.558 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0025 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3742
      Log Koc:  3.573 

 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 = 2.634 (BCF = 430.2)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       39.9  hours   (1.662 days)
    Half-Life from Model Lake :      556.8  hours   (23.2 days)

 Removal In Wastewater Treatment:
    Total removal:              47.33  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.26  percent
    Total to Air:                0.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.043           0.912        1000       
   Water     14.9            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  7.55            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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