ChemSpider 2D Image | N-Pentylheptanamide | C12H25NO

N-Pentylheptanamide

  • Molecular FormulaC12H25NO
  • Average mass199.333 Da
  • Monoisotopic mass199.193619 Da
  • ChemSpider ID2311678

More details:






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

Heptanamide, N-pentyl- [ACD/Index Name]
N-Pentylheptanamid [German] [ACD/IUPAC Name]
N-Pentylheptanamide [ACD/IUPAC Name]
N-Pentylheptanamide [French] [ACD/IUPAC Name]
64891-12-9 [RN]
AI3-35714-aGa

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

BRN 1930198 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 281.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.0±3.0 kJ/mol
Flash Point: 167.4±3.4 °C
Index of Refraction: 1.440
Molar Refractivity: 61.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 440.01
ACD/KOC (pH 5.5): 2715.14
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 440.01
ACD/KOC (pH 7.4): 2715.15
Polar Surface Area: 29 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 232.6±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.39E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000259 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):  29.13
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92.508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.953E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -4.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0797
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3011  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3037  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6913
   Biowin6 (MITI Non-Linear Model):   0.8265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2925
 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):  0.0345 Pa (0.000259 mm Hg)
  Log Koa (Koawin est  ): 8.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E-005 
       Octanol/air (Koa) model:  0.0001 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00313 
       Mackay model           :  0.0069 
       Octanol/air (Koa) model:  0.00794 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.8366 E-12 cm3/molecule-sec
      Half-Life =     0.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.385 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00501 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2033
      Log Koc:  3.308 

 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 = 2.167 (BCF = 147)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2626  hours   (109.4 days)
    Half-Life from Model Lake : 2.876E+004  hours   (1198 days)

 Removal In Wastewater Treatment:
    Total removal:              19.09  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       1.32            10.8         1000       
   Water     25.7            208          1000       
   Soil      71.8            416          1000       
   Sediment  1.18            1.87e+003    0          
     Persistence Time: 303 hr




                    

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