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Search term: 570-13-8 (Found by synonym)

ChemSpider 2D Image | 4-Methylene-5-oxo-2-undecyltetrahydro-3-furancarboxylic acid | C17H28O4

4-Methylene-5-oxo-2-undecyltetrahydro-3-furancarboxylic acid

  • Molecular FormulaC17H28O4
  • Average mass296.402 Da
  • Monoisotopic mass296.198761 Da
  • ChemSpider ID4955805

More details:






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

3-Furancarboxylic acid, tetrahydro-4-methylene-5-oxo-2-undecyl- [ACD/Index Name]
4-Methylen-5-oxo-2-undecyltetrahydro-3-furancarbonsäure [German] [ACD/IUPAC Name]
4-Methylene-5-oxo-2-undecyltetrahydro-3-furancarboxylic acid [ACD/IUPAC Name]
Acide 4-méthylène-5-oxo-2-undécyltétrahydro-3-furanecarboxylique [French] [ACD/IUPAC Name]
4-METHYLIDENE-5-OXO-2-UNDECYLOXOLANE-3-CARBOXYLIC ACID
570-13-8 [RN]
Nephrosterinic acid

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

Density: 1.0±0.1 g/cm3
Boiling Point: 465.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 79.7±6.0 kJ/mol
Flash Point: 163.4±22.2 °C
Index of Refraction: 1.488
Molar Refractivity: 81.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 31.32
ACD/KOC (pH 5.5): 84.68
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 1.80
ACD/KOC (pH 7.4): 4.88
Polar Surface Area: 64 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 39.3±5.0 dyne/cm
Molar Volume: 283.8±5.0 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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-008  (Modified Grain method)
    Subcooled liquid VP: 1.02E-006 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):  3.667
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.76852 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.840E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -6.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9617
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3473  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3037  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8871
   Biowin6 (MITI Non-Linear Model):   0.8405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9892
 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):  0.000136 Pa (1.02E-006 mm Hg)
  Log Koa (Koawin est  ): 10.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0221 
       Octanol/air (Koa) model:  0.0229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.443 
       Mackay model           :  0.638 
       Octanol/air (Koa) model:  0.646 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6944 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.498 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.541 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  832.1
      Log Koc:  2.920 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.421E+004  hours   (3925 days)
    Half-Life from Model Lake : 1.028E+006  hours   (4.283E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.317           5.43         1000       
   Water     20.1            208          1000       
   Soil      73.5            416          1000       
   Sediment  6.12            1.87e+003    0          
     Persistence Time: 392 hr




                    

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