ChemSpider 2D Image | 1,9-Cyclohexadecadiene | C16H28

1,9-Cyclohexadecadiene

  • Molecular FormulaC16H28
  • Average mass220.393 Da
  • Monoisotopic mass220.219101 Da
  • ChemSpider ID4785586

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z,9E)-1,9-Cyclohexadecadien [German] [ACD/IUPAC Name]
(1Z,9E)-1,9-Cyclohexadecadiene [ACD/IUPAC Name]
(1Z,9E)-1,9-Cyclohexadécadiène [French] [ACD/IUPAC Name]
1,9-Cyclohexadecadiene [ACD/Index Name] [ACD/IUPAC Name]
1,9-Cyclohexadecadiene, (1Z,9E)- [ACD/Index Name]
1,9-Cyclohexadecadiene, (E,Z)-
110028-14-3 [RN]
4277-06-9 [RN]
1,9-Cyclohexadecadiene,(E,Z)- (9CI)

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

Density: 0.8±0.1 g/cm3
Boiling Point: 315.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 53.4±0.8 kJ/mol
Flash Point: 120.3±17.6 °C
Index of Refraction: 1.452
Molar Refractivity: 73.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 8.05
ACD/LogD (pH 5.5): 6.72
ACD/BCF (pH 5.5): 74940.12
ACD/KOC (pH 5.5): 107374.45
ACD/LogD (pH 7.4): 6.72
ACD/BCF (pH 7.4): 74940.12
ACD/KOC (pH 7.4): 107374.45
Polar Surface Area: 0 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 28.2±3.0 dyne/cm
Molar Volume: 270.4±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) =  7.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00263  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.002877
       log Kow used: 7.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4588 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E+000  atm-m3/mole
   Group Method:   4.25E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.651E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.66  (KowWin est)
  Log Kaw used:  1.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6426
   Biowin2 (Non-Linear Model)     :   0.4698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7121  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5298  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3179
   Biowin6 (MITI Non-Linear Model):   0.2922
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8982
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5284
     BioHC Half-Life (days)     :  33.7634

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.351 Pa (0.00263 mm Hg)
  Log Koa (Koawin est  ): 5.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E-006 
       Octanol/air (Koa) model:  1.56E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000309 
       Mackay model           :  0.000684 
       Octanol/air (Koa) model:  1.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.6997 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.997 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.256 Min
   Fraction sorbed to airborne particulates (phi): 0.000496 (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 = 3.910 (BCF = 8137)
       log Kow used: 7.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.425 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.517  hours
    Half-Life from Model Lake :        141  hours   (5.876 days)

 Removal In Wastewater Treatment:
    Total removal:              94.88  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    88.31  percent
    Total to Air:                5.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00824         0.511        1000       
   Water     1.96            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.8            8.1e+003     0          
     Persistence Time: 3.03e+003 hr

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