ChemSpider 2D Image | 1-Undecene | C11H22

1-Undecene

  • Molecular FormulaC11H22
  • Average mass154.292 Da
  • Monoisotopic mass154.172150 Da
  • ChemSpider ID4516600
  • Double-bond stereo - Double-bond stereo


More details:






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

(5E)-Undec-5-ene
1-Undecene [ACD/Index Name] [ACD/IUPAC Name]
(5E)-5-Undecen [German] [ACD/IUPAC Name]
(5E)-5-Undecene [ACD/IUPAC Name]
(5E)-5-Undécène [French] [ACD/IUPAC Name]
(E)-5-Undecene
271-214-1 [EINECS]
5-Undecene [ACD/Index Name] [ACD/IUPAC Name]
5-Undecene, (5E)- [ACD/Index Name]
5-UNDECENE, (E)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HSDB 5176 [DBID]
NSC158677 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 191.2±7.0 °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: 59.8±9.1 °C
Index of Refraction: 1.434
Molar Refractivity: 53.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 4995.84
ACD/KOC (pH 5.5): 15454.57
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 4995.84
ACD/KOC (pH 7.4): 15454.57
Polar Surface Area: 0 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 25.3±3.0 dyne/cm
Molar Volume: 203.7±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.688  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -77 deg C
    BP  (exp database):  194 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4006
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28462 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E+000  atm-m3/mole
   Group Method:   2.50E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.487E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  1.855  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8909
   Biowin2 (Non-Linear Model)     :   0.9891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4549  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1633  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6122
   Biowin6 (MITI Non-Linear Model):   0.7638
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0764
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7475
     BioHC Half-Life (days)     :   5.5915

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  84 Pa (0.63 mm Hg)
  Log Koa (Koawin est  ): 3.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57E-008 
       Octanol/air (Koa) model:  1.16E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.29E-006 
       Mackay model           :  2.86E-006 
       Octanol/air (Koa) model:  9.29E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.5690 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  73.1690 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.958 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.754 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): 2.07E-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 = 2.557 (BCF = 360.5)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.75 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.268  hours
    Half-Life from Model Lake :        118  hours   (4.916 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.87  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    56.13  percent
    Total to Air:               43.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.515           1.37         1000       
   Water     20              208          1000       
   Soil      37.9            416          1000       
   Sediment  41.6            1.87e+003    0          
     Persistence Time: 232 hr




                    

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