ChemSpider 2D Image | N-Heptyl-5-oxododecanamide | C19H37NO2

N-Heptyl-5-oxododecanamide

  • Molecular FormulaC19H37NO2
  • Average mass311.503 Da
  • Monoisotopic mass311.282440 Da
  • ChemSpider ID2517206

More details:






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

Dodecanamide, N-heptyl-5-oxo- [ACD/Index Name]
N-Heptyl-5-oxododecanamid [German] [ACD/IUPAC Name]
N-Heptyl-5-oxododecanamide [ACD/IUPAC Name]
N-Heptyl-5-oxododécanamide [French] [ACD/IUPAC Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 469.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 135.8±24.2 °C
Index of Refraction: 1.455
Molar Refractivity: 93.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 5.91
ACD/BCF (pH 5.5): 18297.33
ACD/KOC (pH 5.5): 39138.46
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 18297.35
ACD/KOC (pH 7.4): 39138.50
Polar Surface Area: 46 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 345.2±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-008  (Modified Grain method)
    Subcooled liquid VP: 7.88E-007 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):  0.4532
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.98767 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.73E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.026E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -7.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0331
   Biowin2 (Non-Linear Model)     :   0.9891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0308  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1197  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7718
   Biowin6 (MITI Non-Linear Model):   0.8498
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5284
 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):  0.000105 Pa (7.88E-007 mm Hg)
  Log Koa (Koawin est  ): 12.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0286 
       Octanol/air (Koa) model:  0.885 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.508 
       Mackay model           :  0.696 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4415 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.838 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.602 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.351E+004
      Log Koc:  4.131 

 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 = 2.236 (BCF = 172.2)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  8.73E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.184E+006  hours   (4.932E+004 days)
    Half-Life from Model Lake : 1.291E+007  hours   (5.38E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.0279          7.68         1000       
   Water     12.3            360          1000       
   Soil      69.9            720          1000       
   Sediment  17.8            3.24e+003    0          
     Persistence Time: 907 hr




                    

Click to predict properties on the Chemicalize site






Advertisement