ChemSpider 2D Image | 1649579 | C18H33NO3

1649579

  • Molecular FormulaC18H33NO3
  • Average mass311.460 Da
  • Monoisotopic mass311.246033 Da
  • ChemSpider ID3729262

More details:






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

1649579
98206-80-5 [RN]
MFCD01862913
N-(2-Oxotetrahydro-3-furanyl)tetradecanamid [German] [ACD/IUPAC Name]
N-(2-Oxotetrahydro-3-furanyl)tetradecanamide [ACD/IUPAC Name]
N-(2-Oxotétrahydro-3-furanyl)tétradécanamide [French] [ACD/IUPAC Name]
N-(2-Oxotetrahydrofuran-3-yl)tetradecanamide
N-Myristoyl-DL-homoserine lactone
N-Tetradecanoyl-DL-homoserine lactone
Tetradecanamide, N-(tetrahydro-2-oxo-3-furanyl)- [ACD/Index Name]
More...

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

10937_FLUKA [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2579 (estimated with error: 89) NIST Spectra mainlib_352479
    • Retention Index (Linear):

      2598.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 98206805; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 506.5±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 260.1±27.1 °C
Index of Refraction: 1.478
Molar Refractivity: 89.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 4.89
ACD/BCF (pH 5.5): 3055.98
ACD/KOC (pH 5.5): 10870.91
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 3055.98
ACD/KOC (pH 7.4): 10870.91
Polar Surface Area: 55 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 37.5±5.0 dyne/cm
Molar Volume: 314.5±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-009  (Modified Grain method)
    Subcooled liquid VP: 8.53E-008 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):  1.555
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8021 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.953E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -6.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0920
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8952  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1018  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9012
   Biowin6 (MITI Non-Linear Model):   0.9155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1541
 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):  1.14E-005 Pa (8.53E-008 mm Hg)
  Log Koa (Koawin est  ): 10.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.264 
       Octanol/air (Koa) model:  0.00906 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  0.42 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8973 E-12 cm3/molecule-sec
      Half-Life =     0.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.442 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.224E+004
      Log Koc:  4.088 

 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 = 1.754 (BCF = 56.69)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.041E+004  hours   (2100 days)
    Half-Life from Model Lake :   5.5E+005  hours   (2.292E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.449           8.88         1000       
   Water     19.1            360          1000       
   Soil      73.3            720          1000       
   Sediment  7.15            3.24e+003    0          
     Persistence Time: 597 hr




                    

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