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Search term: RDEIDWDSOWVJQA (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (16)Annulene | C16H16

(16)Annulene

  • Molecular FormulaC16H16
  • Average mass208.298 Da
  • Monoisotopic mass208.125198 Da
  • ChemSpider ID20126983

  • Double-bond stereo - Double-bond stereo

More details:

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

(16)Annulene
(1Z,3Z,5Z,7Z,9Z,11Z,13Z,15Z)-1,3,5,7,9,11,13,15-Cyclohexadecaoctaen [German] [ACD/IUPAC Name]
(1Z,3Z,5Z,7Z,9Z,11Z,13Z,15Z)-1,3,5,7,9,11,13,15-Cyclohexadecaoctaene [ACD/IUPAC Name]
(1Z,3Z,5Z,7Z,9Z,11Z,13Z,15Z)-1,3,5,7,9,11,13,15-Cyclohexadécaoctaène [French] [ACD/IUPAC Name]
[16]Annulene
1,3,5,7,9,11,13,15-Cyclohexadecaoctaene, (1Z,3Z,5Z,7Z,9Z,11Z,13Z,15Z)- [ACD/Index Name]
3332-38-5 [RN]
cyclohexadeca-1,3,5,7,9,11,13,15-octaene
MFCD06661576

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 366.9±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 58.9±0.8 kJ/mol
    Flash Point: 153.2±13.6 °C
    Index of Refraction: 1.526
    Molar Refractivity: 70.6±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 5.10
    ACD/LogD (pH 5.5): 4.66
    ACD/BCF (pH 5.5): 2033.82
    ACD/KOC (pH 5.5): 8122.44
    ACD/LogD (pH 7.4): 4.66
    ACD/BCF (pH 7.4): 2033.82
    ACD/KOC (pH 7.4): 8122.44
    Polar Surface Area: 0 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 38.0±3.0 dyne/cm
    Molar Volume: 230.2±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) =  6.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00149  (Modified Grain method)
    Subcooled liquid VP: 0.0015 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):  0.04209
       log Kow used: 6.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54236 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-001  atm-m3/mole
   Group Method:   3.22E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.703E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.37  (KowWin est)
  Log Kaw used:  0.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6484
   Biowin2 (Non-Linear Model)     :   0.5127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7388  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5472  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1915
   Biowin6 (MITI Non-Linear Model):   0.0460
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3403
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3836
     BioHC Half-Life (days)     :   2.4186

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.2 Pa (0.0015 mm Hg)
  Log Koa (Koawin est  ): 5.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-005 
       Octanol/air (Koa) model:  8.91E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000542 
       Mackay model           :  0.0012 
       Octanol/air (Koa) model:  7.13E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 410.3800 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.766 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.240000 E-17 cm3/molecule-sec
      Half-Life =     0.354 Days (at 7E11 mol/cm3)
      Half-Life =      8.489 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00087 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.537E+004
      Log Koc:  4.877 

 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 = 4.202 (BCF = 1.593e+004)
       log Kow used: 6.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      27.72  hours   (1.155 days)
    Half-Life from Model Lake :      423.4  hours   (17.64 days)

 Removal In Wastewater Treatment:
    Total removal:              93.23  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.44  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0105          0.583        1000       
   Water     2.9             900          1000       
   Soil      32              1.8e+003     1000       
   Sediment  65.1            8.1e+003     0          
     Persistence Time: 2.7e+003 hr

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