ChemSpider 2D Image | (3E)-6,10-Dimethyl-1,3,9-undecatriene | C13H22

(3E)-6,10-Dimethyl-1,3,9-undecatriene

  • Molecular FormulaC13H22
  • Average mass178.314 Da
  • Monoisotopic mass178.172150 Da
  • ChemSpider ID4644805

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-6,10-Dimethyl-1,3,9-undecatrien [German] [ACD/IUPAC Name]
(3E)-6,10-Dimethyl-1,3,9-undecatriene [ACD/IUPAC Name]
(3E)-6,10-Diméthyl-1,3,9-undécatriène [French] [ACD/IUPAC Name]
1,3,9-Undecatriene, 6,10-dimethyl-, (3E)- [ACD/Index Name]
(3E)-6,10-dimethylundeca-1,3,9-triene
(3E)-6,10-dimethylundeca-1,3,9-triene (en)
1085697-70-6 [RN]
MFCD01111051

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 230.0±10.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 44.8±0.8 kJ/mol
    Flash Point: 83.7±13.8 °C
    Index of Refraction: 1.461
    Molar Refractivity: 61.9±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.79
    ACD/LogD (pH 5.5): 5.06
    ACD/BCF (pH 5.5): 4138.63
    ACD/KOC (pH 5.5): 13506.38
    ACD/LogD (pH 7.4): 5.06
    ACD/BCF (pH 7.4): 4138.63
    ACD/KOC (pH 7.4): 13506.38
    Polar Surface Area: 0 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 25.4±3.0 dyne/cm
    Molar Volume: 225.6±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.211  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.09263
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2449 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E+000  atm-m3/mole
   Group Method:   3.62E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.345E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  1.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6627
   Biowin2 (Non-Linear Model)     :   0.6169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8051  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5905  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3176
   Biowin6 (MITI Non-Linear Model):   0.2307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0683
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6495
     BioHC Half-Life (days)     :   4.4615

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  26.3 Pa (0.197 mm Hg)
  Log Koa (Koawin est  ): 4.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-007 
       Octanol/air (Koa) model:  6.79E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.13E-006 
       Mackay model           :  9.14E-006 
       Octanol/air (Koa) model:  5.43E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.9850 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.645 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.260002 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.195 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.63E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7961
      Log Koc:  3.901 

 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 = 4.029 (BCF = 1.07e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.362 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.365  hours
    Half-Life from Model Lake :      126.9  hours   (5.286 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.71  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    64.62  percent
    Total to Air:               33.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0299          0.395        1000       
   Water     6.42            360          1000       
   Soil      37.6            720          1000       
   Sediment  56              3.24e+003    0          
     Persistence Time: 828 hr

    Click to predict properties on the Chemicalize site


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