ChemSpider 2D Image | 11-Dodecen-2-one | C12H22O

11-Dodecen-2-one

  • Molecular FormulaC12H22O
  • Average mass182.303 Da
  • Monoisotopic mass182.167068 Da
  • ChemSpider ID71055

More details:

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

11-Dodecen-2-on [German] [ACD/IUPAC Name]
11-Dodecen-2-one [ACD/Index Name] [ACD/IUPAC Name]
11-Dodécén-2-one [French] [ACD/IUPAC Name]
225-688-1 [EINECS]
5009-33-6 [RN]
Dodec-11-en-2-one

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

NSC32103 [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: 272.8±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.1±3.0 kJ/mol
Flash Point: 97.9±8.4 °C
Index of Refraction: 1.438
Molar Refractivity: 57.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 621.40
ACD/KOC (pH 5.5): 3476.12
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 621.40
ACD/KOC (pH 7.4): 3476.12
Polar Surface Area: 17 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 218.8±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0695  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  18.71
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.758 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-004  atm-m3/mole
   Group Method:   2.81E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.911E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -1.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6676
   Biowin2 (Non-Linear Model)     :   0.4917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7738  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5625  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7018
   Biowin6 (MITI Non-Linear Model):   0.8371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3520
 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):  8.91 Pa (0.0668 mm Hg)
  Log Koa (Koawin est  ): 5.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37E-007 
       Octanol/air (Koa) model:  1.43E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.22E-005 
       Mackay model           :  2.69E-005 
       Octanol/air (Koa) model:  1.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.9581 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.212 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.96E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  512.5
      Log Koc:  2.710 

 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 = 1.417 (BCF = 26.14)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  0.000281 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.191  hours
    Half-Life from Model Lake :      158.9  hours   (6.622 days)

 Removal In Wastewater Treatment:
    Total removal:              38.87  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    30.69  percent
    Total to Air:                7.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.685           5.02         1000       
   Water     18              360          1000       
   Soil      78.8            720          1000       
   Sediment  2.56            3.24e+003    0          
     Persistence Time: 434 hr

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