ChemSpider 2D Image | 1,13-Tetradecadiene | C14H26

1,13-Tetradecadiene

  • Molecular FormulaC14H26
  • Average mass194.356 Da
  • Monoisotopic mass194.203445 Da
  • ChemSpider ID28644

More details:

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

1,13-Tetradecadien [German] [ACD/IUPAC Name]
1,13-Tetradecadiene [ACD/Index Name] [ACD/IUPAC Name]
1,13-Tétradécadiène [French] [ACD/IUPAC Name]
1741459 [Beilstein]
21964-49-8 [RN]
244-687-7 [EINECS]
MFCD00014941 [MDL number]
Tetradeca-1,13-diene
90%
tetradecadiene-1,13

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

333646_ALDRICH [DBID]
AI3-36491 [DBID]
PubChem Substance ID 24860161 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 254.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 47.2±0.8 kJ/mol
Flash Point: 103.9±0.0 °C
Index of Refraction: 1.444
Molar Refractivity: 66.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.17
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 17679.01
ACD/KOC (pH 5.5): 38187.15
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 17679.01
ACD/KOC (pH 7.4): 38187.15
Polar Surface Area: 0 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 26.6±3.0 dyne/cm
Molar Volume: 249.8±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) =  6.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0713  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01594
       log Kow used: 6.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E+000  atm-m3/mole
   Group Method:   2.68E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.144E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.94  (KowWin est)
  Log Kaw used:  1.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6550
   Biowin2 (Non-Linear Model)     :   0.5619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7697  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5673  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6652
   Biowin6 (MITI Non-Linear Model):   0.7991
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6548
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1139
     BioHC Half-Life (days)     :  13.0000

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.13 Pa (0.0685 mm Hg)
  Log Koa (Koawin est  ): 5.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-007 
       Octanol/air (Koa) model:  3.21E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.19E-005 
       Mackay model           :  2.63E-005 
       Octanol/air (Koa) model:  2.57E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.2020 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.939 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 1.91E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.995E+004
      Log Koc:  4.300 

 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 = 3.147 (BCF = 1402)
       log Kow used: 6.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.68 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.423  hours
    Half-Life from Model Lake :      132.4  hours   (5.518 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.07  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    64.71  percent
    Total to Air:               34.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.142           2.9          1000       
   Water     4.36            360          1000       
   Soil      27.7            720          1000       
   Sediment  67.8            3.24e+003    0          
     Persistence Time: 1.1e+003 hr

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