ChemSpider 2D Image | 25ODI8S42W | C11H20O2

25ODI8S42W

  • Molecular FormulaC11H20O2
  • Average mass184.275 Da
  • Monoisotopic mass184.146332 Da
  • ChemSpider ID55333

More details:

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

2,3-Undecandion [German] [ACD/IUPAC Name]
2,3-Undecanedione [ACD/Index Name] [ACD/IUPAC Name]
2,3-Undécanedione [French] [ACD/IUPAC Name]
231-330-5 [EINECS]
25ODI8S42W
7493-59-6 [RN]
Acetyl nonyryl
Undecane-2,3-dione
"UNDECANE-2,3-DIONE"
2,3-Undecadione
More...

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

FEMA No. 3090 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1283.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 10 min; CAS no: 7493596; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Estevez, M.; Morcuende, D.; Ventanas, S.; Cava, R., Analysis of volatiles in meat from Iberian pigs and lean pigs after refrigeration and cooking by using SPME-GC-MS, J. Agric. Food Chem., 51, 2003, 3429-3435.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 236.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 87.7±4.4 °C
Index of Refraction: 1.433
Molar Refractivity: 53.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 180.95
ACD/KOC (pH 5.5): 1437.39
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 180.95
ACD/KOC (pH 7.4): 1437.39
Polar Surface Area: 34 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 204.3±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0207  (Modified Grain method)
    Subcooled liquid VP: 0.0277 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  842.2
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.652 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.960E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -4.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7682
   Biowin2 (Non-Linear Model)     :   0.9034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0903  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8509  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5106
   Biowin6 (MITI Non-Linear Model):   0.5624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5411
 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):  3.69 Pa (0.0277 mm Hg)
  Log Koa (Koawin est  ): 6.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12E-007 
       Octanol/air (Koa) model:  5.28E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.93E-005 
       Mackay model           :  6.5E-005 
       Octanol/air (Koa) model:  4.23E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4123 E-12 cm3/molecule-sec
      Half-Life =     0.862 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.341 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.72E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.35
      Log Koc:  1.510 

 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 = 0.918 (BCF = 8.279)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      557.2  hours   (23.22 days)
    Half-Life from Model Lake :       6192  hours   (258 days)

 Removal In Wastewater Treatment:
    Total removal:               2.43  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.72            20.7         1000       
   Water     30              360          1000       
   Soil      68.1            720          1000       
   Sediment  0.119           3.24e+003    0          
     Persistence Time: 438 hr

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