ChemSpider 2D Image | 2-Tridecene | C13H26

2-Tridecene

  • Molecular FormulaC13H26
  • Average mass182.346 Da
  • Monoisotopic mass182.203445 Da
  • ChemSpider ID4516589

  • Double-bond stereo - Double-bond stereo

More details:

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

tridecene
(2E)-2-Tridecen [German] [ACD/IUPAC Name]
(2E)-2-Tridecene [ACD/IUPAC Name]
(2E)-2-Tridécène [French] [ACD/IUPAC Name]
2-Tridecene [ACD/Index Name] [ACD/IUPAC Name]
2-Tridecene, (2E)- [ACD/Index Name]
2-Tridecene, (E)-
41446-58-6 [RN]
912818-62-3 [RN]
trans-2-tridecene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L06IZ5U2LU [DBID]
VM944647CR [DBID]
HSDB 5172 [DBID]
UNII:VM944647CR [DBID]
UNII-VM944647CR [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: 235.3±3.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 45.3±0.8 kJ/mol
Flash Point: 88.0±8.0 °C
Index of Refraction: 1.440
Molar Refractivity: 62.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.14
ACD/LogD (pH 5.5): 6.36
ACD/BCF (pH 5.5): 40170.05
ACD/KOC (pH 5.5): 68715.80
ACD/LogD (pH 7.4): 6.36
ACD/BCF (pH 7.4): 40170.05
ACD/KOC (pH 7.4): 68715.80
Polar Surface Area: 0 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 26.4±3.0 dyne/cm
Molar Volume: 236.7±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) =  6.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.117  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.04288
       log Kow used: 6.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028365 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E+000  atm-m3/mole
   Group Method:   4.15E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.547E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.51  (KowWin est)
  Log Kaw used:  2.100  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8776
   Biowin2 (Non-Linear Model)     :   0.9838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3929  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1228  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6276
   Biowin6 (MITI Non-Linear Model):   0.7725
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1283
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8803
     BioHC Half-Life (days)     :   7.5916

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  14.8 Pa (0.111 mm Hg)
  Log Koa (Koawin est  ): 4.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-007 
       Octanol/air (Koa) model:  6.31E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-006 
       Mackay model           :  1.62E-005 
       Octanol/air (Koa) model:  5.05E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.8923 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  76.4923 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.863 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.678 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.082E+004
      Log Koc:  4.034 

 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 = 2.813 (BCF = 650.5)
       log Kow used: 6.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.08 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.378  hours
    Half-Life from Model Lake :      128.3  hours   (5.344 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.64  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    61.24  percent
    Total to Air:               38.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.158           1.35         1000       
   Water     7.89            208          1000       
   Soil      31.2            416          1000       
   Sediment  60.8            1.87e+003    0          
     Persistence Time: 520 hr

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