ChemSpider 2D Image | (9Z,11Z,13E,15E)-9,11,13,15-Octadecatetraenal | C18H28O

(9Z,11Z,13E,15E)-9,11,13,15-Octadecatetraenal

  • Molecular FormulaC18H28O
  • Average mass260.414 Da
  • Monoisotopic mass260.214020 Da
  • ChemSpider ID4943280

  • Double-bond stereo - Double-bond stereo

More details:

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

(9Z,11Z,13E,15E)-9,11,13,15-Octadecatetraenal [ACD/IUPAC Name]
(9Z,11Z,13E,15E)-9,11,13,15-Octadecatetraenal [German] [ACD/IUPAC Name]
(9Z,11Z,13E,15E)-9,11,13,15-Octadécatétraénal [French] [ACD/IUPAC Name]
9,11,13,15-Octadecatetraenal, (9Z,11Z,13E,15E)- [ACD/Index Name]
(9Z,11Z,13E,15E)-OCTADECA-9,11,13,15-TETRAENAL
148408-16-6 [RN]
9,11,13,15-Octadecatetraenal, (Z,Z,E,E)-
Parinaraldehyde
α-PAD
α-Parinaraldehyde

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

Density: 0.9±0.1 g/cm3
Boiling Point: 389.4±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.9±3.0 kJ/mol
Flash Point: 202.8±11.2 °C
Index of Refraction: 1.489
Molar Refractivity: 85.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.27
ACD/LogD (pH 5.5): 5.76
ACD/BCF (pH 5.5): 14167.35
ACD/KOC (pH 5.5): 32589.68
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 14167.35
ACD/KOC (pH 7.4): 32589.68
Polar Surface Area: 17 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 297.4±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) =  6.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000101 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.03031
       log Kow used: 6.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17256 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-003  atm-m3/mole
   Group Method:   4.15E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.738E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.83  (KowWin est)
  Log Kaw used:  -1.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0166
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9443  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9377  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7940
   Biowin6 (MITI Non-Linear Model):   0.8076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1811
 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):  0.0135 Pa (0.000101 mm Hg)
  Log Koa (Koawin est  ): 7.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000223 
       Octanol/air (Koa) model:  1.99E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00798 
       Mackay model           :  0.0175 
       Octanol/air (Koa) model:  0.00159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.4043 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.963 Min
   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): 0.0127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.686E+004
      Log Koc:  4.429 

 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 = 3.060 (BCF = 1149)
       log Kow used: 6.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      24.41  hours   (1.017 days)
    Half-Life from Model Lake :      401.6  hours   (16.74 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.97  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0283          0.687        1000       
   Water     4.42            360          1000       
   Soil      29.7            720          1000       
   Sediment  65.8            3.24e+003    0          
     Persistence Time: 1.17e+003 hr

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