ChemSpider 2D Image | MFCD16875424 | C16H29NO4

MFCD16875424

  • Molecular FormulaC16H29NO4
  • Average mass299.406 Da
  • Monoisotopic mass299.209656 Da
  • ChemSpider ID9682474

More details:






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

182359-60-0 [RN]
3-Hydroxy-N-(2-oxotetrahydro-3-furanyl)dodecanamid [German] [ACD/IUPAC Name]
3-Hydroxy-N-(2-oxotetrahydro-3-furanyl)dodecanamide [ACD/IUPAC Name]
3-Hydroxy-N-(2-oxotétrahydro-3-furanyl)dodécanamide [French] [ACD/IUPAC Name]
3-hydroxy-N-(2-oxotetrahydrofuran-3-yl)dodecanamide
3-Hydroxy-N-(tetrahydro-2-oxo-3-furanyl)dodecanamide
Dodecanamide, 3-hydroxy-N-(tetrahydro-2-oxo-3-furanyl)- [ACD/Index Name]
MFCD16875424
3-Hydroxy-dodecanoyl-homoserine lactone
3-hydroxy-N-(2-oxooxolan-3-yl)dodecanamide
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 532.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.9±6.0 kJ/mol
Flash Point: 275.6±30.1 °C
Index of Refraction: 1.492
Molar Refractivity: 81.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 74.24
ACD/KOC (pH 5.5): 759.63
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 74.24
ACD/KOC (pH 7.4): 759.63
Polar Surface Area: 76 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 42.1±5.0 dyne/cm
Molar Volume: 280.0±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-012  (Modified Grain method)
    Subcooled liquid VP: 3.78E-010 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):  259.9
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  836.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.882E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -10.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2565
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0818  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2487  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8993
   Biowin6 (MITI Non-Linear Model):   0.9127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0430
 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):  5.04E-008 Pa (3.78E-010 mm Hg)
  Log Koa (Koawin est  ): 12.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  59.5 
       Octanol/air (Koa) model:  1.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.3025 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.364 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  176.3
      Log Koc:  2.246 

 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 = 0.813 (BCF = 6.497)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.389E+009  hours   (9.956E+007 days)
    Half-Life from Model Lake : 2.607E+010  hours   (1.086E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.024           4.73         1000       
   Water     23.7            360          1000       
   Soil      76.2            720          1000       
   Sediment  0.08            3.24e+003    0          
     Persistence Time: 683 hr




                    

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