ChemSpider 2D Image | YQ2833000 | C11H18

YQ2833000

  • Molecular FormulaC11H18
  • Average mass150.261 Da
  • Monoisotopic mass150.140854 Da
  • ChemSpider ID4518922

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
Natural Product Updates

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

(3E,5E)-1,3,5-Undecatrien [German] [ACD/IUPAC Name]
(3E,5E)-1,3,5-Undecatriene [ACD/IUPAC Name]
(3E,5E)-1,3,5-Undécatriène [French] [ACD/IUPAC Name]
(3E,5E)-Undeca-1,3,5-triene
(E,E)-1,3,5-Undecatriene
(E,E)-undeca-1,3,5-triene
(E,Z)-undeca-1,3,5-triene
(Z,E)-undeca-1,3,5-triene
1,3,5-Undecatriene, (3E,5E)- [ACD/Index Name]
1,3,5-Undecatriene, (E,E)-
More...

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

3795 [DBID]
EGN72213GC [DBID]
FEMA No. 3795 [DBID]
UNII:EGN72213GC [DBID]
UNII-EGN72213GC [DBID]
W379506_ALDRICH [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: 206.7±7.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 42.5±0.8 kJ/mol
Flash Point: 65.8±13.0 °C
Index of Refraction: 1.461
Molar Refractivity: 52.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2856.04
ACD/KOC (pH 5.5): 10356.93
ACD/LogD (pH 7.4): 4.85
ACD/BCF (pH 7.4): 2856.04
ACD/KOC (pH 7.4): 10356.93
Polar Surface Area: 0 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 25.7±3.0 dyne/cm
Molar Volume: 192.4±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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.608  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.8331
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-001  atm-m3/mole
   Group Method:   1.44E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.443E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  1.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7844
   Biowin2 (Non-Linear Model)     :   0.9381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1654  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9000  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5065
   Biowin6 (MITI Non-Linear Model):   0.5311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0281
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6120
     BioHC Half-Life (days)     :   4.0928

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  74.4 Pa (0.558 mm Hg)
  Log Koa (Koawin est  ): 3.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03E-008 
       Octanol/air (Koa) model:  1.9E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.46E-006 
       Mackay model           :  3.23E-006 
       Octanol/air (Koa) model:  1.52E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.3460 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.865 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
      Half-Life =     0.211 Days (at 7E11 mol/cm3)
      Half-Life =      5.056 Hrs
   Fraction sorbed to airborne particulates (phi): 2.34E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3179
      Log Koc:  3.502 

 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 = 3.286 (BCF = 1934)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.144 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.256  hours
    Half-Life from Model Lake :      116.5  hours   (4.854 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.78  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    53.49  percent
    Total to Air:               45.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.254           1.29         1000       
   Water     14.7            360          1000       
   Soil      60.5            720          1000       
   Sediment  24.6            3.24e+003    0          
     Persistence Time: 406 hr

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