ChemSpider 2D Image | N-(3-Hydroxypropyl)-5-oxododecanamide | C15H29NO3

N-(3-Hydroxypropyl)-5-oxododecanamide

  • Molecular FormulaC15H29NO3
  • Average mass271.396 Da
  • Monoisotopic mass271.214752 Da
  • ChemSpider ID4284329

More details:

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

Dodecanamide, N-(3-hydroxypropyl)-5-oxo- [ACD/Index Name]
N-(3-Hydroxypropyl)-5-oxododecanamid [German] [ACD/IUPAC Name]
N-(3-Hydroxypropyl)-5-oxododecanamide [ACD/IUPAC Name]
N-(3-Hydroxypropyl)-5-oxododécanamide [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 478.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.5±6.0 kJ/mol
Flash Point: 243.0±24.6 °C
Index of Refraction: 1.467
Molar Refractivity: 76.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.08
ACD/KOC (pH 5.5): 506.00
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.08
ACD/KOC (pH 7.4): 506.00
Polar Surface Area: 66 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 276.7±3.0 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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-010  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  656.1
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2939.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.943E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -12.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1025
   Biowin2 (Non-Linear Model)     :   0.9873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9810  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0379  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9036
   Biowin6 (MITI Non-Linear Model):   0.9300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0763
 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):  1.76E-006 Pa (1.32E-008 mm Hg)
  Log Koa (Koawin est  ): 14.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7 
       Octanol/air (Koa) model:  27.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.0472 E-12 cm3/molecule-sec
      Half-Life =     0.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.005 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.14
      Log Koc:  1.814 

 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 = 0.596 (BCF = 3.94)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.364E+010  hours   (3.902E+009 days)
    Half-Life from Model Lake : 1.022E+012  hours   (4.257E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       1.71e-005       8.01         1000       
   Water     26.7            360          1000       
   Soil      73.2            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 673 hr

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