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Search term: MF = 'C_{11}H_{16}O_{6}'
ChemSpider 2D Image | 1,3-Propanediyl bis(3-oxobutanoate) | C11H16O6

1,3-Propanediyl bis(3-oxobutanoate)

  • Molecular FormulaC11H16O6
  • Average mass244.241 Da
  • Monoisotopic mass244.094681 Da
  • ChemSpider ID10500710

More details:

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

1,3-Propandiyl-bis(3-oxobutanoat) [German] [ACD/IUPAC Name]
1,3-Propanediyl bis(3-oxobutanoate) [ACD/IUPAC Name]
Bis(3-oxobutanoate) de 1,3-propanediyle [French] [ACD/IUPAC Name]
Butanoic acid, 3-oxo-, 1,3-propanediyl ester [ACD/Index Name]
174498-06-7 [RN]
3-?oxo-?Butanoic acid 1,?1'-?(1,?3-?propanediyl) ester
3-[(3-oxobutanoyl)oxy]propyl 3-oxobutanoate
3-Oxobutanoic acid propane-1,3-diyl ester
CC(CC(OCCCOC(CC(C)=O)=O)=O)=O
MFCD30478686
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 360.0±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.6±3.0 kJ/mol
    Flash Point: 158.7±22.4 °C
    Index of Refraction: 1.448
    Molar Refractivity: 56.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 0.38
    ACD/LogD (pH 5.5): 0.26
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 32.99
    ACD/LogD (pH 7.4): 0.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 32.94
    Polar Surface Area: 87 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 39.4±3.0 dyne/cm
    Molar Volume: 211.3±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) =  -1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00135  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.91e+005
       log Kow used: -1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7518e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.491E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.24  (KowWin est)
  Log Kaw used:  -10.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9933
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8949  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9088  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1564
   Biowin6 (MITI Non-Linear Model):   0.9855
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3668
 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):  0.18 Pa (0.00135 mm Hg)
  Log Koa (Koawin est  ): 9.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-005 
       Octanol/air (Koa) model:  0.00104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000602 
       Mackay model           :  0.00133 
       Octanol/air (Koa) model:  0.0766 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7276 E-12 cm3/molecule-sec
      Half-Life =     1.867 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.409 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.144E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.773  days   
  Kb Half-Life at pH 7:      87.731  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.748E+009  hours   (1.145E+008 days)
    Half-Life from Model Lake : 2.998E+010  hours   (1.249E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.85e-006       44.8         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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