ChemSpider 2D Image | MFCD12912433 | C18H31NO4

MFCD12912433

  • Molecular FormulaC18H31NO4
  • Average mass325.443 Da
  • Monoisotopic mass325.225311 Da
  • ChemSpider ID8059461

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

177158-19-9 [RN]
3-Oxo-N-[(3S)-2-oxotetrahydro-3-furanyl]tetradecanamid [German] [ACD/IUPAC Name]
3-Oxo-N-[(3S)-2-oxotetrahydro-3-furanyl]tetradecanamide [ACD/IUPAC Name]
3-Oxo-N-[(3S)-2-oxotétrahydro-3-furanyl]tétradécanamide [French] [ACD/IUPAC Name]
3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]tetradecanamide
MFCD12912433
Tetradecanamide, 3-oxo-N-[(3S)-tetrahydro-2-oxo-3-furanyl]- [ACD/Index Name]
(S)-3-oxo-N-(2-oxo-tetrahydrofuran-3-yl)tetradecanamide
[177158-19-9] [RN]
3OC14-HSL
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  • Miscellaneous

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

Density: 1.0±0.1 g/cm3
Boiling Point: 537.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 278.7±30.1 °C
Index of Refraction: 1.484
Molar Refractivity: 89.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 258.72
ACD/KOC (pH 5.5): 1856.54
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 257.64
ACD/KOC (pH 7.4): 1848.77
Polar Surface Area: 72 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 40.1±5.0 dyne/cm
Molar Volume: 311.4±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-010  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  10.62
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.881 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.81E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.274E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -9.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0922
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8418  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0594  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9279
   Biowin6 (MITI Non-Linear Model):   0.9155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2638
 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):  3.05E-006 Pa (2.29E-008 mm Hg)
  Log Koa (Koawin est  ): 12.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5966 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.826 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1121
      Log Koc:  3.050 

 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 = 1.926 (BCF = 84.41)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  7.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.352E+008  hours   (5.635E+006 days)
    Half-Life from Model Lake : 1.475E+009  hours   (6.147E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.14  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  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       0.00743         9.65         1000       
   Water     16.3            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.603           3.24e+003    0          
     Persistence Time: 779 hr

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