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ChemSpider 2D Image | 8-Nonenal | C9H16O

8-Nonenal

  • Molecular FormulaC9H16O
  • Average mass140.223 Da
  • Monoisotopic mass140.120117 Da
  • ChemSpider ID142279

More details:

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

254-622-4 [EINECS]
39770-04-2 [RN]
8-Nonenal [ACD/Index Name] [ACD/IUPAC Name]
8-Nonenal [German] [ACD/IUPAC Name]
8-Nonénal [French] [ACD/IUPAC Name]
Non-8-enal
52313-55-0 [RN]
8-nonen-1-al
MFCD11553618

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 199.5±19.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.6±3.0 kJ/mol
    Flash Point: 68.9±10.6 °C
    Index of Refraction: 1.429
    Molar Refractivity: 43.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.05
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 97.54
    ACD/KOC (pH 5.5): 923.58
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 97.54
    ACD/KOC (pH 7.4): 923.58
    Polar Surface Area: 17 Å2
    Polarizability: 17.3±0.5 10-24cm3
    Surface Tension: 27.5±3.0 dyne/cm
    Molar Volume: 169.5±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.463  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  175.5
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  273.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-004  atm-m3/mole
   Group Method:   2.13E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.868E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -1.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9654
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9116  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8421  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0214
   Biowin6 (MITI Non-Linear Model):   0.9798
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8940
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  56.4 Pa (0.423 mm Hg)
  Log Koa (Koawin est  ): 4.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.32E-008 
       Octanol/air (Koa) model:  2.26E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.92E-006 
       Mackay model           :  4.26E-006 
       Octanol/air (Koa) model:  1.81E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.7899 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.221 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 3.09E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108.8
      Log Koc:  2.036 

 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 = 1.714 (BCF = 51.79)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.000213 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.463  hours
    Half-Life from Model Lake :        148  hours   (6.166 days)

 Removal In Wastewater Treatment:
    Total removal:              15.48  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.60  percent
    Total to Air:                8.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.566           3.72         1000       
   Water     20.5            360          1000       
   Soil      78.5            720          1000       
   Sediment  0.446           3.24e+003    0          
     Persistence Time: 406 hr

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