ChemSpider 2D Image | (2Z,4Z,6Z)-2,4,6-Nonatrienal | C9H12O

(2Z,4Z,6Z)-2,4,6-Nonatrienal

  • Molecular FormulaC9H12O
  • Average mass136.191 Da
  • Monoisotopic mass136.088821 Da
  • ChemSpider ID4941250

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z,4Z,6Z)-2,4,6-Nonatrienal [ACD/IUPAC Name]
(2Z,4Z,6Z)-2,4,6-Nonatrienal [German] [ACD/IUPAC Name]
(2Z,4Z,6Z)-2,4,6-Nonatriénal [French] [ACD/IUPAC Name]
2,4,6-Nonatrienal, (2Z,4Z,6Z)- [ACD/Index Name]
(2Z,4Z,6Z)-nona-2,4,6-trienal
2,4,6-Nonatrienal [ACD/Index Name] [ACD/IUPAC Name]
56269-22-8 [RN]
Nona-2,4,6-trienal

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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 233.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 114.1±11.0 °C
Index of Refraction: 1.480
Molar Refractivity: 44.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.65
ACD/KOC (pH 5.5): 449.30
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.65
ACD/KOC (pH 7.4): 449.30
Polar Surface Area: 17 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 155.3±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.172  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  495.9
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2778.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-004  atm-m3/mole
   Group Method:   6.14E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.216E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -2.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0758
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2189  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1170  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8053
   Biowin6 (MITI Non-Linear Model):   0.8763
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1462
 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):  21.3 Pa (0.16 mm Hg)
  Log Koa (Koawin est  ): 4.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E-007 
       Octanol/air (Koa) model:  2.15E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.08E-006 
       Mackay model           :  1.12E-005 
       Octanol/air (Koa) model:  1.72E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.9573 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 113.4173 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.200 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.132 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.698350 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.267100 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.641 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    21.706 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 8.16E-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 = 1.323 (BCF = 21.02)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      112.5  hours   (4.686 days)
    Half-Life from Model Lake :       1325  hours   (55.2 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.41  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.246           2.26         1000       
   Water     26.6            360          1000       
   Soil      72.9            720          1000       
   Sediment  0.23            3.24e+003    0          
     Persistence Time: 442 hr

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