ChemSpider 2D Image | 1-Octene, 2-butyl- | C12H24

1-Octene, 2-butyl-

  • Molecular FormulaC12H24
  • Average mass168.319 Da
  • Monoisotopic mass168.187805 Da
  • ChemSpider ID474147

More details:

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

1-Octene, 2-butyl-
5698-48-6 [RN]
5-Methyleneundecane [ACD/IUPAC Name]
5-Méthylèneundécane [French] [ACD/IUPAC Name]
5-Methylenundecan [German] [ACD/IUPAC Name]
Undecane, 5-methylene- [ACD/Index Name]
2-Butyl-1-octene
2-butyl-oct-1-ene
5-METHYLIDENEUNDECANE

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

Density: 0.8±0.1 g/cm3
Boiling Point: 209.5±7.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 42.8±0.8 kJ/mol
Flash Point: 72.2±2.4 °C
Index of Refraction: 1.430
Molar Refractivity: 57.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11419.43
ACD/KOC (pH 5.5): 27928.70
ACD/LogD (pH 7.4): 5.64
ACD/BCF (pH 7.4): 11419.43
ACD/KOC (pH 7.4): 27928.70
Polar Surface Area: 0 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 24.9±3.0 dyne/cm
Molar Volume: 221.5±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.547  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1009
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.069304 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:   5.35E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.201E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  1.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8843
   Biowin2 (Non-Linear Model)     :   0.9867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4239  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1430  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6199
   Biowin6 (MITI Non-Linear Model):   0.7682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1024
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8139
     BioHC Half-Life (days)     :   6.5153

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  67.1 Pa (0.503 mm Hg)
  Log Koa (Koawin est  ): 4.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.47E-008 
       Octanol/air (Koa) model:  3.66E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.62E-006 
       Mackay model           :  3.58E-006 
       Octanol/air (Koa) model:  2.92E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.9820 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.071 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 2.6E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5149
      Log Koc:  3.712 

 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 = 2.539 (BCF = 345.9)
       log Kow used: 6.15 (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:              99.76  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    59.93  percent
    Total to Air:               39.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.553           3.51         1000       
   Water     10.2            208          1000       
   Soil      33.6            416          1000       
   Sediment  55.6            1.87e+003    0          
     Persistence Time: 423 hr

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