ChemSpider 2D Image | 3,3,4-Trimethyl-2-pentanone | C8H16O

3,3,4-Trimethyl-2-pentanone

  • Molecular FormulaC8H16O
  • Average mass128.212 Da
  • Monoisotopic mass128.120117 Da
  • ChemSpider ID190280

More details:






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

2-Pentanone, 3,3,4-trimethyl- [ACD/Index Name]
3,3,4-Trimethyl-2-pentanon [German] [ACD/IUPAC Name]
3,3,4-Trimethyl-2-pentanone [ACD/IUPAC Name]
3,3,4-Triméthyl-2-pentanone [French] [ACD/IUPAC Name]
3,3,4-trimethylpentan-2-one
5340-47-6 [RN]
59086-81-6 [RN]
MFCD19300780

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

NSC914 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 139.9±8.0 °C at 760 mmHg
Vapour Pressure: 6.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.7±3.0 kJ/mol
Flash Point: 25.7±12.1 °C
Index of Refraction: 1.409
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.48
ACD/KOC (pH 5.5): 353.35
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.48
ACD/KOC (pH 7.4): 353.35
Polar Surface Area: 17 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 23.4±3.0 dyne/cm
Molar Volume: 158.1±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  127.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -47.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1706
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5030.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.325E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -2.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5094
   Biowin2 (Non-Linear Model)     :   0.2713
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6812  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4674
   Biowin6 (MITI Non-Linear Model):   0.5135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4537
 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):  1.65E+003 Pa (12.4 mm Hg)
  Log Koa (Koawin est  ): 4.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-009 
       Octanol/air (Koa) model:  3.23E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.55E-008 
       Mackay model           :  1.45E-007 
       Octanol/air (Koa) model:  2.58E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0634 E-12 cm3/molecule-sec
      Half-Life =     1.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.162 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.05E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.7
      Log Koc:  1.442 

 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 = 0.868 (BCF = 7.373)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  0.000204 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.405  hours
    Half-Life from Model Lake :        143  hours   (5.959 days)

 Removal In Wastewater Treatment:
    Total removal:              11.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                8.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.42            28.3         1000       
   Water     31.1            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  0.126           8.1e+003     0          
     Persistence Time: 431 hr




                    

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