ChemSpider 2D Image | 4-Dodecanone | C12H24O

4-Dodecanone

  • Molecular FormulaC12H24O
  • Average mass184.318 Da
  • Monoisotopic mass184.182709 Da
  • ChemSpider ID72470

More details:

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

4-Dodecanon [German] [ACD/IUPAC Name]
4-Dodecanone [ACD/Index Name] [ACD/IUPAC Name]
4-Dodécanone [French] [ACD/IUPAC Name]
6137-26-4 [RN]
Dodecan-4-one
Octyl propyl ketone
228-116-9 [EINECS]
MFCD00015300 [MDL number]
n-Octyl n-propyl ketone

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

NSC158519 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 243.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 76.8±14.0 °C
Index of Refraction: 1.429
Molar Refractivity: 57.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1033.46
ACD/KOC (pH 5.5): 5003.00
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1033.46
ACD/KOC (pH 7.4): 5003.00
Polar Surface Area: 17 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 223.7±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.065  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  10 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.99
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.35E-004  atm-m3/mole
   Group Method:   8.88E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.127E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -1.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7751
   Biowin2 (Non-Linear Model)     :   0.8559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0677  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8287  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7271
   Biowin6 (MITI Non-Linear Model):   0.8746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2012
 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):  8.35 Pa (0.0626 mm Hg)
  Log Koa (Koawin est  ): 5.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E-007 
       Octanol/air (Koa) model:  1.43E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.3E-005 
       Mackay model           :  2.88E-005 
       Octanol/air (Koa) model:  1.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9818 E-12 cm3/molecule-sec
      Half-Life =     0.630 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.09E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  536.9
      Log Koc:  2.730 

 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 = 1.522 (BCF = 33.29)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.000888 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.281  hours
    Half-Life from Model Lake :      138.7  hours   (5.78 days)

 Removal In Wastewater Treatment:
    Total removal:              52.32  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    34.90  percent
    Total to Air:               17.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.98            15.1         1000       
   Water     16              360          1000       
   Soil      79              720          1000       
   Sediment  3.01            3.24e+003    0          
     Persistence Time: 427 hr

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