ChemSpider 2D Image | (3Z,11E)-1,3,11-Tridecatriene-5,7,9-triyne | C13H10

(3Z,11E)-1,3,11-Tridecatriene-5,7,9-triyne

  • Molecular FormulaC13H10
  • Average mass166.219 Da
  • Monoisotopic mass166.078247 Da
  • ChemSpider ID4509563

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z,11E)-1,3,11-Tridecatrien-5,7,9-triin [German] [ACD/IUPAC Name]
(3Z,11E)-1,3,11-Tridecatriene-5,7,9-triyne [ACD/IUPAC Name]
(3Z,11E)-1,3,11-Tridécatriène-5,7,9-triyne [French] [ACD/IUPAC Name]
1,3,11-Tridecatriene-5,7,9-triyne, (3Z,11E)- [ACD/Index Name]
(3Z,11E)-trideca-1,3,11-trien-5,7,9-triyne
(Z,E)-1,3,11-Tridecatrien-5,7,9-triyne
1,3(Z),11(E)-Tridecatrien-5,7,9-triyne
124604-44-0 [RN]
3Z,11E-Trideca-1,3,11-triene-5,7,9-triyne

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

Density: 0.9±0.1 g/cm3
Boiling Point: 265.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.3±0.8 kJ/mol
Flash Point: 105.4±16.7 °C
Index of Refraction: 1.553
Molar Refractivity: 56.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.70
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3812.70
ACD/KOC (pH 5.5): 12736.21
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3812.70
ACD/KOC (pH 7.4): 12736.21
Polar Surface Area: 0 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 175.4±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00335  (Modified Grain method)
    Subcooled liquid VP: 0.0143 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):  0.8545
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.574E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -0.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6684
   Biowin2 (Non-Linear Model)     :   0.6566
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8318  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2614
   Biowin6 (MITI Non-Linear Model):   0.1136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2418
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3464
     BioHC Half-Life (days)     :   2.2203

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.91 Pa (0.0143 mm Hg)
  Log Koa (Koawin est  ): 5.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-006 
       Octanol/air (Koa) model:  3.72E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.68E-005 
       Mackay model           :  0.000126 
       Octanol/air (Koa) model:  2.98E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 315.2560 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 325.1360 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.428 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   23.686 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.387750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.956500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =  1189.147 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   843.464 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 9.13E-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 = 3.211 (BCF = 1626)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.0194 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.355  hours
    Half-Life from Model Lake :      122.9  hours   (5.12 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    59.04  percent
    Total to Air:               34.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.118           0.782        1000       
   Water     12.9            360          1000       
   Soil      69.4            720          1000       
   Sediment  17.5            3.24e+003    0          
     Persistence Time: 466 hr

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