ChemSpider 2D Image | 2-Tetradecenal | C14H26O

2-Tetradecenal

  • Molecular FormulaC14H26O
  • Average mass210.356 Da
  • Monoisotopic mass210.198364 Da
  • ChemSpider ID21235996

More details:






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

2-Tetradecenal [ACD/Index Name] [ACD/IUPAC Name]
2-Tetradecenal [German] [ACD/IUPAC Name]
2-Tétradécénal [French] [ACD/IUPAC Name]
Tetradec-2-enal
2-Tetradecenal, (2E)- [ACD/Index Name]
51534-36-2 [RN]
64461-99-0 [RN]
tetradecenal

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

Density: 0.8±0.1 g/cm3
Boiling Point: 299.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 144.4±4.3 °C
Index of Refraction: 1.449
Molar Refractivity: 67.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 9062.21
ACD/KOC (pH 5.5): 23668.89
ACD/LogD (pH 7.4): 5.51
ACD/BCF (pH 7.4): 9062.21
ACD/KOC (pH 7.4): 23668.89
Polar Surface Area: 17 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 250.6±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00327  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.7586
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8105 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.53E-004  atm-m3/mole
   Group Method:   7.22E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.193E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -1.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0405
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0550  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0099  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0047
   Biowin6 (MITI Non-Linear Model):   0.9726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6742
 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):  0.436 Pa (0.00327 mm Hg)
  Log Koa (Koawin est  ): 6.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88E-006 
       Octanol/air (Koa) model:  2.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000248 
       Mackay model           :  0.00055 
       Octanol/air (Koa) model:  0.000163 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.8233 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  52.4073 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.576 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.449 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.091000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.182000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    12.593 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.297 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000399 (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 = 2.544 (BCF = 350.3)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.000722 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.656  hours
    Half-Life from Model Lake :      150.6  hours   (6.275 days)

 Removal In Wastewater Treatment:
    Total removal:              88.85  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    86.38  percent
    Total to Air:                1.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.474           5.07         1000       
   Water     10.3            360          1000       
   Soil      55.8            720          1000       
   Sediment  33.4            3.24e+003    0          
     Persistence Time: 620 hr




                    

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