ChemSpider 2D Image | (2R,3S,4S)-4-Methyl-5-oxo-2-undecyltetrahydro-3-furancarboxylic acid | C17H30O4

(2R,3S,4S)-4-Methyl-5-oxo-2-undecyltetrahydro-3-furancarboxylic acid

  • Molecular FormulaC17H30O4
  • Average mass298.418 Da
  • Monoisotopic mass298.214417 Da
  • ChemSpider ID9305423

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(2R,3S,4S)-4-Methyl-5-oxo-2-undecyltetrahydro-3-furancarbonsäure [German] [ACD/IUPAC Name]
(2R,3S,4S)-4-Methyl-5-oxo-2-undecyltetrahydro-3-furancarboxylic acid [ACD/IUPAC Name]
3-Furancarboxylic acid, tetrahydro-4-methyl-5-oxo-2-undecyl-, (2R,3S,4S)- [ACD/Index Name]
Acide (2R,3S,4S)-4-méthyl-5-oxo-2-undécyltétrahydro-3-furanecarboxylique [French] [ACD/IUPAC Name]
(+)-nephrosteranic acid
(2R,3S,4S)-4-METHYL-5-OXO-2-UNDECYLOXOLANE-3-CARBOXYLIC ACID
3-Furancarboxylic acid, tetrahydro-4-methyl-5-oxo-2-undecyl-,(2R,3S,4S)-
70579-56-5 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 457.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 78.7±6.0 kJ/mol
Flash Point: 159.1±20.3 °C
Index of Refraction: 1.469
Molar Refractivity: 82.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 122.43
ACD/KOC (pH 5.5): 369.41
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 2.53
ACD/KOC (pH 7.4): 7.64
Polar Surface Area: 64 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 294.6±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-008  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  3.523
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.76258 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-008  atm-m3/mole
   Group Method:   4.45E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.935E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -6.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9608
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3428  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3008  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8815
   Biowin6 (MITI Non-Linear Model):   0.8079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0961
 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):  0.00014 Pa (1.05E-006 mm Hg)
  Log Koa (Koawin est  ): 10.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  0.0109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.436 
       Mackay model           :  0.632 
       Octanol/air (Koa) model:  0.467 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6085 E-12 cm3/molecule-sec
      Half-Life =     0.545 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.534 (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: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.273E+005  hours   (9470 days)
    Half-Life from Model Lake :  2.48E+006  hours   (1.033E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.205           13.1         1000       
   Water     17.8            208          1000       
   Soil      76.5            416          1000       
   Sediment  5.54            1.87e+003    0          
     Persistence Time: 456 hr

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