ChemSpider 2D Image | 1,2-Nonadiene | C9H16

1,2-Nonadiene

  • Molecular FormulaC9H16
  • Average mass124.223 Da
  • Monoisotopic mass124.125198 Da
  • ChemSpider ID453532

More details:






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

1,2-Nonadien [German] [ACD/IUPAC Name]
1,2-Nonadiene [ACD/Index Name] [ACD/IUPAC Name]
1,2-Nonadiène [French] [ACD/IUPAC Name]
22433-33-6 [RN]
NONA-1,2-DIENE
  • Gas Chromatography
    • Retention Index (Kovats):

      920 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 220 C; Start time: 4 min; CAS no: 22433336; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.; Perrino, C., Jr.; Buttery, R., Volatile constituents of used frying oils, J. Agric. Food Chem., 44, 1996, 654-660.) NIST Spectra nist ri

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

Density: 0.7±0.1 g/cm3
Boiling Point: 157.1±3.0 °C at 760 mmHg
Vapour Pressure: 3.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.8±0.8 kJ/mol
Flash Point: 35.5±11.9 °C
Index of Refraction: 1.422
Molar Refractivity: 43.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1355.23
ACD/KOC (pH 5.5): 6074.27
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1355.23
ACD/KOC (pH 7.4): 6074.27
Polar Surface Area: 0 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 15.3±3.0 dyne/cm
Molar Volume: 170.8±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  142.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.899
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.956E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  1.213  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7968
   Biowin2 (Non-Linear Model)     :   0.9564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2230  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9376  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6086
   Biowin6 (MITI Non-Linear Model):   0.7671
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3482
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7050
     BioHC Half-Life (days)     :   5.0696

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  867 Pa (6.5 mm Hg)
  Log Koa (Koawin est  ): 3.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46E-009 
       Octanol/air (Koa) model:  4.98E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.25E-007 
       Mackay model           :  2.77E-007 
       Octanol/air (Koa) model:  3.98E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.7041 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.404 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.097500 E-17 cm3/molecule-sec
      Half-Life =    11.754 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.01E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  393.3
      Log Koc:  2.595 

 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 = 2.778 (BCF = 600.3)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  0.399 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.139  hours
    Half-Life from Model Lake :      105.9  hours   (4.412 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    34.31  percent
    Total to Air:               65.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.49            6.65         1000       
   Water     41.1            360          1000       
   Soil      38              720          1000       
   Sediment  16.4            3.24e+003    0          
     Persistence Time: 149 hr




                    

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