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ChemSpider 2D Image | (5Z)-2-Methyl-5-undecene | C12H24

(5Z)-2-Methyl-5-undecene

  • Molecular FormulaC12H24
  • Average mass168.319 Da
  • Monoisotopic mass168.187805 Da
  • ChemSpider ID4517004
  • Double-bond stereo - Double-bond stereo


More details:






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

(5Z)-2-Methyl-5-undecen [German] [ACD/IUPAC Name]
(5Z)-2-Methyl-5-undecene [ACD/IUPAC Name]
(5Z)-2-Méthyl-5-undécène [French] [ACD/IUPAC Name]
5-Undecene, 2-methyl-, (5Z)- [ACD/Index Name]
5-Undecene, 2-methyl-, (Z)-

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

Density: 0.8±0.1 g/cm3
Boiling Point: 207.4±7.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 42.6±0.8 kJ/mol
Flash Point: 70.4±9.2 °C
Index of Refraction: 1.436
Molar Refractivity: 57.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.43
ACD/LogD (pH 5.5): 5.86
ACD/BCF (pH 5.5): 16827.77
ACD/KOC (pH 5.5): 36861.84
ACD/LogD (pH 7.4): 5.86
ACD/BCF (pH 7.4): 16827.77
ACD/KOC (pH 7.4): 36861.84
Polar Surface Area: 0 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 25.2±3.0 dyne/cm
Molar Volume: 220.6±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.521  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.152
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15111 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E+000  atm-m3/mole
   Group Method:   4.25E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.592E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  1.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7758
   Biowin2 (Non-Linear Model)     :   0.9214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1255  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8740  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4708
   Biowin6 (MITI Non-Linear Model):   0.5643
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1227
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8752
     BioHC Half-Life (days)     :   7.5030

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  63.7 Pa (0.478 mm Hg)
  Log Koa (Koawin est  ): 3.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.71E-008 
       Octanol/air (Koa) model:  2.31E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.7E-006 
       Mackay model           :  3.77E-006 
       Octanol/air (Koa) model:  1.85E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.9736 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  74.5736 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.916 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.721 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): 2.73E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4915
      Log Koc:  3.692 

 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 = 3.878 (BCF = 7560)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.32 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.324  hours
    Half-Life from Model Lake :      123.2  hours   (5.135 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.83  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    58.95  percent
    Total to Air:               40.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.194           1.36         1000       
   Water     9.27            360          1000       
   Soil      27.7            720          1000       
   Sediment  62.9            3.24e+003    0          
     Persistence Time: 591 hr




                    

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