ChemSpider 2D Image | MFCD03095526 | C14H25NO3

MFCD03095526

  • Molecular FormulaC14H25NO3
  • Average mass255.353 Da
  • Monoisotopic mass255.183441 Da
  • ChemSpider ID9819301

More details:

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

106983-36-2 [RN]
Decanamide, N-(tetrahydro-2-oxo-3-furanyl)- [ACD/Index Name]
MFCD03095526
N-(2-OXOOXOLAN-3-YL)DECANAMIDE
N-(2-Oxotetrahydro-3-furanyl)decanamid [German] [ACD/IUPAC Name]
N-(2-Oxotetrahydro-3-furanyl)decanamide [ACD/IUPAC Name]
N-(2-Oxotétrahydro-3-furanyl)décanamide [French] [ACD/IUPAC Name]
N-(2-Oxotetrahydrofuran-3-yl)decanamide
N-Decanoyl-DL-homoserine lactone
177315-87-6 [RN]
More...

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

1644700 [DBID]
17248_FLUKA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      2181 (estimated with error: 89) NIST Spectra mainlib_352410

    • Retention Index (Linear):

      2169.1 (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: 106983362; 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: 466.1±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 235.7±25.7 °C
Index of Refraction: 1.476
Molar Refractivity: 70.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 109.63
ACD/KOC (pH 5.5): 1004.15
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 109.63
ACD/KOC (pH 7.4): 1004.15
Polar Surface Area: 55 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 37.7±5.0 dyne/cm
Molar Volume: 249.5±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-008  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  155.4
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  207.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.59E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.081E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -6.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1187
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0192  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1828  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8704
   Biowin6 (MITI Non-Linear Model):   0.9076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0501
 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):  0.000163 Pa (1.22E-006 mm Hg)
  Log Koa (Koawin est  ): 9.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0184 
       Octanol/air (Koa) model:  0.000302 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.4 
       Mackay model           :  0.596 
       Octanol/air (Koa) model:  0.0236 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2451 E-12 cm3/molecule-sec
      Half-Life =     0.460 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.498 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1058
      Log Koc:  3.024 

 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 = 1.241 (BCF = 17.42)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  6.59E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.42E+005  hours   (5916 days)
    Half-Life from Model Lake : 1.549E+006  hours   (6.454E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.17            11           1000       
   Water     20              360          1000       
   Soil      79.7            720          1000       
   Sediment  0.144           3.24e+003    0          
     Persistence Time: 678 hr

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