ChemSpider 2D Image | 2,2-Dimethyl-3-heptanone | C9H18O

2,2-Dimethyl-3-heptanone

  • Molecular FormulaC9H18O
  • Average mass142.239 Da
  • Monoisotopic mass142.135757 Da
  • ChemSpider ID123892

More details:






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

2,2-Dimethyl-3-heptanon [German] [ACD/IUPAC Name]
2,2-Dimethyl-3-heptanone [ACD/IUPAC Name]
2,2-Diméthyl-3-heptanone [French] [ACD/IUPAC Name]
2,2-dimethylheptan-3-one
3-Heptanone, 2,2-dimethyl- [ACD/Index Name]
19078-97-8 [RN]
3-Heptanone,2,2-dimethyl-
  • Gas Chromatography
    • Retention Index (Kovats):

      967 (estimated with error: 57) NIST Spectra mainlib_113729, replib_164872
      964.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 333 C; CAS no: 19078978; Active phase: OV-1; Data type: Kovats RI; Authors: Hu, X.-F.; Lu, C.-H.; Yin, C.-S., Modeling Gas Chromatographic Retention Indices of Oxygen-containing Compounds by Novel Atom-type Topological Indices, Chinese Journal of Chemical Physics, 19(3), 2006, 243-247.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      965 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 19078978; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Estrada, E.; Gutierrez, Y., Modeling chromatographic parameters by a novel graph theoretical sub-structural approach, J. Chromatogr. A, 858, 1999, 187-199., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 19078978; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Feng, H.; Mu, L.-L., Quantitative structure-retention relationships for alkane and its derivatives based on electrotopological state index and molecular shape index, Chem. Ind. Engineering (Chinese), 24(2), 2007, 161-168.) NIST Spectra nist ri
      963 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 19078978; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2(1), 2003, 33-49.) 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: 170.6±8.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.7±3.0 kJ/mol
Flash Point: 45.0±12.1 °C
Index of Refraction: 1.416
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 60.26
ACD/KOC (pH 5.5): 654.30
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 60.26
ACD/KOC (pH 7.4): 654.30
Polar Surface Area: 17 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 25.2±3.0 dyne/cm
Molar Volume: 174.3±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  163.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  492.8
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  966.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.060E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -1.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6112
   Biowin2 (Non-Linear Model)     :   0.6584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9486  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7359  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6242
   Biowin6 (MITI Non-Linear Model):   0.7346
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4481
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  340 Pa (2.55 mm Hg)
  Log Koa (Koawin est  ): 4.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E-009 
       Octanol/air (Koa) model:  8.81E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.19E-007 
       Mackay model           :  7.06E-007 
       Octanol/air (Koa) model:  7.05E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2493 E-12 cm3/molecule-sec
      Half-Life =     1.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.559 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.12E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.37
      Log Koc:  1.759 

 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 = 1.302 (BCF = 20.06)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.000271 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.794  hours
    Half-Life from Model Lake :      141.4  hours   (5.891 days)

 Removal In Wastewater Treatment:
    Total removal:              14.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.06  percent
    Total to Air:               11.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.42            31.1         1000       
   Water     23.3            360          1000       
   Soil      72.1            720          1000       
   Sediment  0.191           3.24e+003    0          
     Persistence Time: 357 hr




                    

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