ChemSpider 2D Image | 2,8-DIMETHYL-5-NONANONE | C11H22O

2,8-DIMETHYL-5-NONANONE

  • Molecular FormulaC11H22O
  • Average mass170.292 Da
  • Monoisotopic mass170.167068 Da
  • ChemSpider ID56206

More details:






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

2,8-Dimethyl-5-nonanon [German] [ACD/IUPAC Name]
2,8-DIMETHYL-5-NONANONE [ACD/IUPAC Name]
2,8-Diméthyl-5-nonanone [French] [ACD/IUPAC Name]
2,8-Dimethylnonan-5-one
218-110-4 [EINECS]
5-Nonanone, 2,8-dimethyl- [ACD/Index Name]
2050-99-9 [RN]
diisoamyl ketone
diisoamylketone
  • Gas Chromatography
    • Retention Index (Kovats):

      1122 (estimated with error: 57) NIST Spectra mainlib_114538
    • Retention Index (Normal Alkane):

      1529 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30 0C (5 min) ^ 5 0C/min -> 100 0C (5 min) ^ 1 0C/min -> 130 0C ^ 10 0C/min -> 195 0C (45 min); CAS no: 2050999; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Narain, N.; Galvao, M. deS.; Ferreira, D.DaS.; Navarro, D.M.A.F., Flavor biogeneration in Mangaba (Hancornia speciosa Gomes) fruit, BioEng. Campinas, 1(1), 2007, 25-31.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 208.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 62.3±12.1 °C
Index of Refraction: 1.423
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 159.42
ACD/KOC (pH 5.5): 1312.79
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 159.42
ACD/KOC (pH 7.4): 1312.79
Polar Surface Area: 17 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 208.0±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  57.34
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  111.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-004  atm-m3/mole
   Group Method:   9.09E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.954E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -1.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6733
   Biowin2 (Non-Linear Model)     :   0.5343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8004  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5798  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4212
   Biowin6 (MITI Non-Linear Model):   0.5097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1018
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  61.3 Pa (0.46 mm Hg)
  Log Koa (Koawin est  ): 5.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.89E-008 
       Octanol/air (Koa) model:  4.46E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.77E-006 
       Mackay model           :  3.91E-006 
       Octanol/air (Koa) model:  3.57E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1255 E-12 cm3/molecule-sec
      Half-Life =     0.663 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.960 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.84E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  204.5
      Log Koc:  2.311 

 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 = 2.031 (BCF = 107.4)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.000909 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.172  hours
    Half-Life from Model Lake :      133.1  hours   (5.547 days)

 Removal In Wastewater Treatment:
    Total removal:              36.59  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    12.30  percent
    Total to Air:               24.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.39            15.9         1000       
   Water     17.5            360          1000       
   Soil      79.2            720          1000       
   Sediment  0.862           3.24e+003    0          
     Persistence Time: 391 hr




                    

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