ChemSpider 2D Image | (1Z,3Z,5Z,7Z)-Cyclonona-1,3,5,7-tetraene | C9H10

(1Z,3Z,5Z,7Z)-Cyclonona-1,3,5,7-tetraene

  • Molecular FormulaC9H10
  • Average mass118.176 Da
  • Monoisotopic mass118.078247 Da
  • ChemSpider ID11341386
  • Double-bond stereo - Double-bond stereo


More details:






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

(1Z,3Z,5Z,7Z)-Cyclonona-1,3,5,7-tetraene
(1Z,3Z,5Z,7Z)-1,3,5,7-Cyclononatetraen [German] [ACD/IUPAC Name]
(1Z,3Z,5Z,7Z)-1,3,5,7-Cyclononatetraene [ACD/IUPAC Name]
(1Z,3Z,5Z,7Z)-1,3,5,7-Cyclononatétraène [French] [ACD/IUPAC Name]
1,3,5,7-Cyclononatetraene [ACD/Index Name] [ACD/IUPAC Name]
1,3,5,7-Cyclononatetraene, (1Z,3Z,5Z,7Z)- [ACD/Index Name]
Cyclononatetraene [Wiki]
7129-70-6 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 191.4±7.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 41.0±0.8 kJ/mol
Flash Point: 47.0±13.0 °C
Index of Refraction: 1.513
Molar Refractivity: 39.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 123.89
ACD/KOC (pH 5.5): 1095.96
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 123.89
ACD/KOC (pH 7.4): 1095.96
Polar Surface Area: 0 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 132.8±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  175.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -44.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  17.2
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-001  atm-m3/mole
   Group Method:   1.51E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.437E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  0.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6913
   Biowin2 (Non-Linear Model)     :   0.7909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9380  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4298
   Biowin6 (MITI Non-Linear Model):   0.3962
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1279
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5254
     BioHC Half-Life (days)     :   3.3529

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  193 Pa (1.45 mm Hg)
  Log Koa (Koawin est  ): 3.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E-008 
       Octanol/air (Koa) model:  3.66E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.6E-007 
       Mackay model           :  1.24E-006 
       Octanol/air (Koa) model:  2.93E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.3340 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.530 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.530000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.612 Hrs
   Fraction sorbed to airborne particulates (phi): 9.01E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1038
      Log Koc:  3.016 

 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 = 2.217 (BCF = 165)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.00151 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.531  hours
    Half-Life from Model Lake :      107.9  hours   (4.494 days)

 Removal In Wastewater Treatment:
    Total removal:              48.95  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    17.91  percent
    Total to Air:               30.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.142           0.754        1000       
   Water     17.1            360          1000       
   Soil      81.3            720          1000       
   Sediment  1.39            3.24e+003    0          
     Persistence Time: 384 hr




                    

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