ChemSpider 2D Image | N-Pentylacetamide | C7H15NO

N-Pentylacetamide

  • Molecular FormulaC7H15NO
  • Average mass129.200 Da
  • Monoisotopic mass129.115356 Da
  • ChemSpider ID192115

More details:






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

(1E)-N-Pentylethanimidic acid [ACD/IUPAC Name]
(1E)-N-Pentylethanimidsäure [German] [ACD/IUPAC Name]
Acetamide, N-pentyl- [ACD/Index Name]
Acide (1E)-N-pentyléthanimidique [French] [ACD/IUPAC Name]
Ethanimidic acid, N-pentyl-, (1E)- [ACD/Index Name]
N-Pentylacetamid [German] [ACD/IUPAC Name]
N-Pentylacetamide [ACD/IUPAC Name]
N-Pentylacétamide [French] [ACD/IUPAC Name]
2524-60-9 [RN]
ACETYLAMINOPENTANE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC6003 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 208.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.7±6.0 kJ/mol
Flash Point: 110.2±11.9 °C
Index of Refraction: 1.441
Molar Refractivity: 38.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 1.11
ACD/KOC (pH 5.5): 17.33
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 1.30
ACD/KOC (pH 7.4): 20.33
Polar Surface Area: 33 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 28.3±7.0 dyne/cm
Molar Volume: 145.2±7.0 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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00515  (Modified Grain method)
    Subcooled liquid VP: 0.0119 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):  7649
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29037 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.63E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.145E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -5.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0046
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1578  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1358  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6529
   Biowin6 (MITI Non-Linear Model):   0.8082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1047
 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):  1.59 Pa (0.0119 mm Hg)
  Log Koa (Koawin est  ): 6.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-006 
       Octanol/air (Koa) model:  1.47E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.83E-005 
       Mackay model           :  0.000151 
       Octanol/air (Koa) model:  0.000117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4544 E-12 cm3/molecule-sec
      Half-Life =     0.740 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.880 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00011 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  90.91
      Log Koc:  1.959 

 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 = 0.277 (BCF = 1.89)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  7.63E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8723  hours   (363.5 days)
    Half-Life from Model Lake : 9.526E+004  hours   (3969 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.887           17.8         1000       
   Water     36.1            360          1000       
   Soil      62.9            720          1000       
   Sediment  0.0778          3.24e+003    0          
     Persistence Time: 477 hr




                    

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