ChemSpider 2D Image | 8,10-Tetradecadienal | C14H24O

8,10-Tetradecadienal

  • Molecular FormulaC14H24O
  • Average mass208.340 Da
  • Monoisotopic mass208.182709 Da
  • ChemSpider ID5020173
  • Double-bond stereo - Double-bond stereo


More details:






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

(8E,10E)-8,10-Tetradecadienal [ACD/IUPAC Name]
(8E,10E)-8,10-Tetradecadienal [German] [ACD/IUPAC Name]
(8E,10E)-8,10-Tétradécadiénal [French] [ACD/IUPAC Name]
8,10-Tetradecadienal [ACD/Index Name] [ACD/IUPAC Name]
8,10-Tetradecadienal, (8E,10E)- [ACD/Index Name]
247167-79-9 [RN]
8E10Z-14CHO
TETRADECA-8,10-DIENAL

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

Density: 0.9±0.1 g/cm3
Boiling Point: 307.2±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 144.8±11.2 °C
Index of Refraction: 1.463
Molar Refractivity: 67.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2843.13
ACD/KOC (pH 5.5): 10323.41
ACD/LogD (pH 7.4): 4.85
ACD/BCF (pH 7.4): 2843.13
ACD/KOC (pH 7.4): 10323.41
Polar Surface Area: 17 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 244.2±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00255  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.186
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.967 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-003  atm-m3/mole
   Group Method:   2.18E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.894E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -1.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0414
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0594  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0129  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9242
   Biowin6 (MITI Non-Linear Model):   0.9440
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4752
 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):  0.34 Pa (0.00255 mm Hg)
  Log Koa (Koawin est  ): 6.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E-006 
       Octanol/air (Koa) model:  9.35E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000319 
       Mackay model           :  0.000705 
       Octanol/air (Koa) model:  7.48E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.9548 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.729 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    32.000000 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     51.570 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000512 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2321
      Log Koc:  3.366 

 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 = 2.379 (BCF = 239.3)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.000218 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5.35  hours
    Half-Life from Model Lake :      179.4  hours   (7.475 days)

 Removal In Wastewater Treatment:
    Total removal:              85.47  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    83.79  percent
    Total to Air:                0.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0548          0.541        1000       
   Water     12.9            360          1000       
   Soil      59.6            720          1000       
   Sediment  27.5            3.24e+003    0          
     Persistence Time: 581 hr




                    

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