ChemSpider 2D Image | N-2-Pentanylformamide | C6H13NO

N-2-Pentanylformamide

  • Molecular FormulaC6H13NO
  • Average mass115.174 Da
  • Monoisotopic mass115.099716 Da
  • ChemSpider ID307212

More details:

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

Formamide, N-(1-methylbutyl)- [ACD/Index Name]
N-2-Pentanylformamid [German] [ACD/IUPAC Name]
N-2-Pentanylformamide [ACD/IUPAC Name]
N-2-Pentanylformamide [French] [ACD/IUPAC Name]
59734-19-9 [RN]
FORMAMIDE,N-(1-METHYLBUTYL)-
N-Pentan-2-ylformamide

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

NSC404526 [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: 219.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.6±3.0 kJ/mol
Flash Point: 116.5±3.7 °C
Index of Refraction: 1.415
Molar Refractivity: 33.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 3.47
ACD/KOC (pH 5.5): 84.87
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.47
ACD/KOC (pH 7.4): 84.87
Polar Surface Area: 29 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 26.8±3.0 dyne/cm
Molar Volume: 134.1±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0268  (Modified Grain method)
    Subcooled liquid VP: 0.046 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):  2.409e+004
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6147e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.686E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -5.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9029
   Biowin2 (Non-Linear Model)     :   0.9831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8904  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8870  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5451
   Biowin6 (MITI Non-Linear Model):   0.7078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0048
 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):  6.13 Pa (0.046 mm Hg)
  Log Koa (Koawin est  ): 6.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.89E-007 
       Octanol/air (Koa) model:  3.24E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.77E-005 
       Mackay model           :  3.91E-005 
       Octanol/air (Koa) model:  2.59E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5881 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.196 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.84E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.09
      Log Koc:  1.324 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6043  hours   (251.8 days)
    Half-Life from Model Lake : 6.601E+004  hours   (2751 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.748           8.39         1000       
   Water     42.6            360          1000       
   Soil      56.6            720          1000       
   Sediment  0.0821          3.24e+003    0          
     Persistence Time: 403 hr

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