ChemSpider 2D Image | MFCD28016586 | C14H25NO4

MFCD28016586

  • Molecular FormulaC14H25NO4
  • Average mass271.353 Da
  • Monoisotopic mass271.178345 Da
  • ChemSpider ID9696680

More details:

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

3-Hydroxy-N-(2-oxotetrahydro-3-furanyl)decanamid [German] [ACD/IUPAC Name]
3-Hydroxy-N-(2-oxotetrahydro-3-furanyl)decanamide [ACD/IUPAC Name]
3-Hydroxy-N-(2-oxotétrahydro-3-furanyl)décanamide [French] [ACD/IUPAC Name]
3-hydroxy-N-(2-oxotetrahydrofuran-3-yl)decanamide
3-Hydroxy-N-(tetrahydro-2-oxo-3-furanyl)decanamide
929222-14-0 [RN]
Decanamide, 3-hydroxy-N-(tetrahydro-2-oxo-3-furanyl)- [ACD/Index Name]
MFCD28016586
N-[(RS)-3-Hydroxydecanoyl]-DL-homoserine lactone
192883-12-8 [RN]
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 516.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 90.8±6.0 kJ/mol
    Flash Point: 266.4±30.1 °C
    Index of Refraction: 1.493
    Molar Refractivity: 71.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 0.42
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 8.15
    ACD/KOC (pH 5.5): 156.22
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 8.15
    ACD/KOC (pH 7.4): 156.22
    Polar Surface Area: 76 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 42.8±5.0 dyne/cm
    Molar Volume: 247.5±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-011  (Modified Grain method)
    Subcooled liquid VP: 1.91E-009 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):  2601
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8989.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.450E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -11.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2698
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1438  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2891  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8839
   Biowin6 (MITI Non-Linear Model):   0.9087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0090
 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):  2.55E-007 Pa (1.91E-009 mm Hg)
  Log Koa (Koawin est  ): 11.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.8 
       Octanol/air (Koa) model:  0.238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.4764 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.493 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  51.83
      Log Koc:  1.715 

 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: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.002E+009  hours   (1.667E+008 days)
    Half-Life from Model Lake : 4.366E+010  hours   (1.819E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00312         4.99         1000       
   Water     34.8            360          1000       
   Soil      65.1            720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 606 hr

    Click to predict properties on the Chemicalize site


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