ChemSpider 2D Image | 3,3,7,7-Tetramethyl-5-nonanone | C13H26O

3,3,7,7-Tetramethyl-5-nonanone

  • Molecular FormulaC13H26O
  • Average mass198.345 Da
  • Monoisotopic mass198.198364 Da
  • ChemSpider ID8973345

More details:

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

3,3,7,7-Tetramethyl-5-nonanon [German] [ACD/IUPAC Name]
3,3,7,7-Tetramethyl-5-nonanone [ACD/IUPAC Name]
3,3,7,7-Tétraméthyl-5-nonanone [French] [ACD/IUPAC Name]
5-Nonanone, 3,3,7,7-tetramethyl- [ACD/Index Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 229.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 64.3±12.1 °C
Index of Refraction: 1.431
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 807.82
ACD/KOC (pH 5.5): 4194.26
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 807.82
ACD/KOC (pH 7.4): 4194.26
Polar Surface Area: 17 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 26.4±3.0 dyne/cm
Molar Volume: 240.3±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.162  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.013
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.43E-004  atm-m3/mole
   Group Method:   1.81E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.029E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -1.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2921
   Biowin2 (Non-Linear Model)     :   0.0240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3141  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2325  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5751
   Biowin6 (MITI Non-Linear Model):   0.5660
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5977
 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):  20.3 Pa (0.152 mm Hg)
  Log Koa (Koawin est  ): 5.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-007 
       Octanol/air (Koa) model:  2.01E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.35E-006 
       Mackay model           :  1.18E-005 
       Octanol/air (Koa) model:  1.61E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0245 E-12 cm3/molecule-sec
      Half-Life =     2.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.545 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.59E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  483.4
      Log Koc:  2.684 

 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 = 2.729 (BCF = 536.3)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  0.00181 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.893  hours
    Half-Life from Model Lake :      138.7  hours   (5.781 days)

 Removal In Wastewater Treatment:
    Total removal:              67.97  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    46.12  percent
    Total to Air:               21.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.34            51.1         1000       
   Water     8.63            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  5.77            8.1e+003     0          
     Persistence Time: 971 hr

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