ChemSpider 2D Image | Cyclotetradecaheptaene | C14H14

Cyclotetradecaheptaene

  • Molecular FormulaC14H14
  • Average mass182.261 Da
  • Monoisotopic mass182.109543 Da
  • ChemSpider ID10160742
  • Double-bond stereo - Double-bond stereo


More details:






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

(1Z,3E,5Z,7E,9E,11Z,13E)-1,3,5,7,9,11,13-Cyclotetradecaheptaen [German] [ACD/IUPAC Name]
(1Z,3E,5Z,7E,9E,11Z,13E)-1,3,5,7,9,11,13-Cyclotetradecaheptaene [ACD/IUPAC Name]
(1Z,3E,5Z,7E,9E,11Z,13E)-1,3,5,7,9,11,13-Cyclotétradécaheptaène [French] [ACD/IUPAC Name]
1,3,5,7,9,11,13-Cyclotetradecaheptaene, (1Z,3E,5Z,7E,9E,11Z,13E)- [ACD/Index Name]
cyclotetradeca-1,3,5,7,9,11,13-heptaene
Cyclotetradecaheptaene [Wiki]
(1Z,3E,5Z,7E,9E,11Z,13E)-cyclotetradeca-1,3,5,7,9,11,13-heptaene
(1Z,3E,5Z,7E,9Z,11E,13E)-cyclotetradeca-1,3,5,7,9,11,13-heptaene
(1Z,3Z,5E,7E,9Z,11E,13E)-cyclotetradeca-1,3,5,7,9,11,13-heptaene
[14]annulene

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

CHEBI:33849 [DBID]
CHEBI:37523 [DBID]
CHEBI:37524 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 402.6±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 62.8±0.8 kJ/mol
Flash Point: 200.1±8.1 °C
Index of Refraction: 1.445
Molar Refractivity: 55.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1777.86
ACD/KOC (pH 5.5): 7376.92
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1777.86
ACD/KOC (pH 7.4): 7376.92
Polar Surface Area: 0 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 208.6±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00833  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2576
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-001  atm-m3/mole
   Group Method:   7.39E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.755E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  0.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6608
   Biowin2 (Non-Linear Model)     :   0.6036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7964  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5848  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2565
   Biowin6 (MITI Non-Linear Model):   0.0881
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1932
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3968
     BioHC Half-Life (days)     :   2.4936

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.11 Pa (0.00833 mm Hg)
  Log Koa (Koawin est  ): 4.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E-006 
       Octanol/air (Koa) model:  1.91E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.76E-005 
       Mackay model           :  0.000216 
       Octanol/air (Koa) model:  1.53E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 348.5340 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.096 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): 0.000157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.216E+004
      Log Koc:  4.345 

 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 = 3.612 (BCF = 4088)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      12.07  hours
    Half-Life from Model Lake :      244.9  hours   (10.2 days)

 Removal In Wastewater Treatment:
    Total removal:              89.46  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.52  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0503          0.689        1000       
   Water     10.8            360          1000       
   Soil      47.9            720          1000       
   Sediment  41.2            3.24e+003    0          
     Persistence Time: 722 hr




                    

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