ChemSpider 2D Image | N-Propylhexanamide | C9H19NO

N-Propylhexanamide

  • Molecular FormulaC9H19NO
  • Average mass157.253 Da
  • Monoisotopic mass157.146667 Da
  • ChemSpider ID460721

More details:

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

Hexanamide, N-propyl- [ACD/Index Name]
N-Propylhexanamid [German] [ACD/IUPAC Name]
N-Propylhexanamide [ACD/IUPAC Name]
N-Propylhexanamide [French] [ACD/IUPAC Name]
Hexanamide, N-propyl
N-propyl caproamide

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

Density: 0.9±0.1 g/cm3
Boiling Point: 246.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 140.0±3.4 °C
Index of Refraction: 1.431
Molar Refractivity: 47.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.59
ACD/KOC (pH 5.5): 439.77
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.59
ACD/KOC (pH 7.4): 439.77
Polar Surface Area: 29 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 28.6±3.0 dyne/cm
Molar Volume: 183.0±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000625  (Modified Grain method)
    Subcooled liquid VP: 0.00228 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):  843.2
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2980.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.534E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -5.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9913
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0958  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0954  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6682
   Biowin6 (MITI Non-Linear Model):   0.8157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0527
 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):  0.304 Pa (0.00228 mm Hg)
  Log Koa (Koawin est  ): 7.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-006 
       Octanol/air (Koa) model:  7.96E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000356 
       Mackay model           :  0.000789 
       Octanol/air (Koa) model:  0.000637 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.5974 E-12 cm3/molecule-sec
      Half-Life =     0.546 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.549 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000573 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  324
      Log Koc:  2.510 

 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 = 1.033 (BCF = 10.78)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5480  hours   (228.4 days)
    Half-Life from Model Lake : 5.989E+004  hours   (2496 days)

 Removal In Wastewater Treatment:
    Total removal:               2.56  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.813           13.1         1000       
   Water     26.2            360          1000       
   Soil      72.8            720          1000       
   Sediment  0.126           3.24e+003    0          
     Persistence Time: 505 hr

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