ChemSpider 2D Image | (4E)-1,4-Undecadiene | C11H20

(4E)-1,4-Undecadiene

  • Molecular FormulaC11H20
  • Average mass152.277 Da
  • Monoisotopic mass152.156494 Da
  • ChemSpider ID4513482

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-1,4-Undecadien [German] [ACD/IUPAC Name]
(4E)-1,4-Undecadiene [ACD/IUPAC Name]
(4E)-1,4-Undécadiène [French] [ACD/IUPAC Name]
1,4-Undecadiene, (4E)- [ACD/Index Name]
1,4-Undecadiene, (E)-
55976-13-1 [RN]
(4E)-undeca-1,4-diene
(E)-1,4-Undecadiene
(Z)-1,4-Undecadiene
1,4-Undecadiene [ACD/Index Name] [ACD/IUPAC Name]
More...

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

R8Y31DY32H [DBID]
NSC244871 [DBID]
UNII:R8Y31DY32H [DBID]
UNII-R8Y31DY32H [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: 190.8±10.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 41.0±0.8 kJ/mol
Flash Point: 59.0±13.8 °C
Index of Refraction: 1.444
Molar Refractivity: 52.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.57
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3739.94
ACD/KOC (pH 5.5): 12561.76
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3739.94
ACD/KOC (pH 7.4): 12561.76
Polar Surface Area: 0 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 25.3±3.0 dyne/cm
Molar Volume: 198.8±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.815  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5348
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.21E-001  atm-m3/mole
   Group Method:   7.92E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.053E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  1.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7835
   Biowin2 (Non-Linear Model)     :   0.9364
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1610  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8971  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5870
   Biowin6 (MITI Non-Linear Model):   0.7044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2271
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7581
     BioHC Half-Life (days)     :   5.7292

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  99.5 Pa (0.746 mm Hg)
  Log Koa (Koawin est  ): 3.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E-008 
       Octanol/air (Koa) model:  1.79E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.09E-006 
       Mackay model           :  2.41E-006 
       Octanol/air (Koa) model:  1.44E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.3381 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  97.9381 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.421 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.311 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.200000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    21.200001 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.937 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.75E-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 = 3.452 (BCF = 2831)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.792 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.26  hours
    Half-Life from Model Lake :      117.2  hours   (4.884 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    54.94  percent
    Total to Air:               44.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.3             1.15         1000       
   Water     16.5            360          1000       
   Soil      40.8            720          1000       
   Sediment  42.3            3.24e+003    0          
     Persistence Time: 356 hr

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