ChemSpider 2D Image | MFCD07780432 | C12H24

MFCD07780432

  • Molecular FormulaC12H24
  • Average mass168.319 Da
  • Monoisotopic mass168.187805 Da
  • ChemSpider ID478471

More details:

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

2-Methyl-2-undecen [German] [ACD/IUPAC Name]
2-Methyl-2-undecene [ACD/IUPAC Name]
2-Méthyl-2-undécène [French] [ACD/IUPAC Name]
2-methylundec-2-ene
2-Undecene, 2-methyl- [ACD/Index Name]
56888-88-1 [RN]
MFCD07780432
dimethyldecene

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

Density: 0.8±0.1 g/cm3
Boiling Point: 212.0±3.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.0±0.8 kJ/mol
Flash Point: 56.6±13.7 °C
Index of Refraction: 1.436
Molar Refractivity: 57.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.63
ACD/LogD (pH 5.5): 6.03
ACD/BCF (pH 5.5): 22638.04
ACD/KOC (pH 5.5): 45580.51
ACD/LogD (pH 7.4): 6.03
ACD/BCF (pH 7.4): 22638.04
ACD/KOC (pH 7.4): 45580.51
Polar Surface Area: 0 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 25.2±3.0 dyne/cm
Molar Volume: 220.0±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.381  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1178
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14818 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E+000  atm-m3/mole
   Group Method:   3.08E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.164E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  2.049  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.031
      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)    :   0.5647
   Biowin6 (MITI Non-Linear Model):   0.6813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3880
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6573
     BioHC Half-Life (days)     :   4.5424

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  46.9 Pa (0.352 mm Hg)
  Log Koa (Koawin est  ): 4.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.39E-008 
       Octanol/air (Koa) model:  2.64E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.31E-006 
       Mackay model           :  5.11E-006 
       Octanol/air (Koa) model:  2.11E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.7022 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.327 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.71E-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 = 2.478 (BCF = 300.9)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.74 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:              99.82  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    59.46  percent
    Total to Air:               40.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0637          0.515        1000       
   Water     8.09            360          1000       
   Soil      26.4            720          1000       
   Sediment  65.5            3.24e+003    0          
     Persistence Time: 664 hr

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