ChemSpider 2D Image | (2S,3R)-4-Methylene-5-oxo-2-tridecyltetrahydro-3-furancarboxylic acid | C19H32O4

(2S,3R)-4-Methylene-5-oxo-2-tridecyltetrahydro-3-furancarboxylic acid

  • Molecular FormulaC19H32O4
  • Average mass324.455 Da
  • Monoisotopic mass324.230072 Da
  • ChemSpider ID411982
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S,3R)-4-Methylen-5-oxo-2-tridecyltetrahydro-3-furancarbonsäure [German] [ACD/IUPAC Name]
(2S,3R)-4-Methylene-5-oxo-2-tridecyltetrahydro-3-furancarboxylic acid [ACD/IUPAC Name]
(2S,3R)-Tetrahydro-4-methylene-5-oxo-2-tridecyl-3-furancarboxylic acid
3-Furancarboxylic acid, tetrahydro-4-methylene-5-oxo-2-tridecyl-, (2S,3R)- [ACD/Index Name]
493-46-9 [RN]
Acide (2S,3R)-4-méthylène-5-oxo-2-tridécyltétrahydro-3-furanecarboxylique [French] [ACD/IUPAC Name]
(+)-protolichesterinic acid
(2S,3R)-4-methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid
(2S,3R)-4-methylidene-5-oxo-2-tridecyltetrahydrofuran-3-carboxylic acid
1448-96-0 [RN]
More...

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

AIDS011880 [DBID]
AIDS-011880 [DBID]
NSC5900 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 488.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 82.6±6.0 kJ/mol
Flash Point: 166.7±22.2 °C
Index of Refraction: 1.487
Molar Refractivity: 91.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.30
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 226.52
ACD/KOC (pH 5.5): 348.98
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 13.06
ACD/KOC (pH 7.4): 20.11
Polar Surface Area: 64 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 39.1±5.0 dyne/cm
Molar Volume: 316.3±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.28E-009  (Modified Grain method)
    Subcooled liquid VP: 2.71E-007 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):  0.3636
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.07094 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 :   1.89E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.548E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -6.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9484
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2853  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2632  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9024
   Biowin6 (MITI Non-Linear Model):   0.8470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0411
 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):  3.61E-005 Pa (2.71E-007 mm Hg)
  Log Koa (Koawin est  ): 11.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.083 
       Octanol/air (Koa) model:  0.126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.75 
       Mackay model           :  0.869 
       Octanol/air (Koa) model:  0.91 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.5205 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.248 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): 0.81 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2830
      Log Koc:  3.452 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.58E+004  hours   (2325 days)
    Half-Life from Model Lake : 6.089E+005  hours   (2.537E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       0.363           5.12         1000       
   Water     13.9            208          1000       
   Soil      52.8            416          1000       
   Sediment  32.9            1.87e+003    0          
     Persistence Time: 468 hr




                    

Click to predict properties on the Chemicalize site






Advertisement