ChemSpider 2D Image | N-Cyclopentyl-2-methylbutanamide | C10H19NO

N-Cyclopentyl-2-methylbutanamide

  • Molecular FormulaC10H19NO
  • Average mass169.264 Da
  • Monoisotopic mass169.146667 Da
  • ChemSpider ID3818394

More details:






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

Butanamide, N-cyclopentyl-2-methyl- [ACD/Index Name]
N-Cyclopentyl-2-methylbutanamid [German] [ACD/IUPAC Name]
N-Cyclopentyl-2-methylbutanamide [ACD/IUPAC Name]
N-Cyclopentyl-2-méthylbutanamide [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: 308.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 181.5±3.7 °C
Index of Refraction: 1.464
Molar Refractivity: 50.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.41
ACD/KOC (pH 5.5): 257.84
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.41
ACD/KOC (pH 7.4): 257.84
Polar Surface Area: 29 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 31.7±5.0 dyne/cm
Molar Volume: 181.3±5.0 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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000299  (Modified Grain method)
    Subcooled liquid VP: 0.00128 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):  470.5
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6470.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.87E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.415E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -5.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8771
   Biowin2 (Non-Linear Model)     :   0.9643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7709  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8090  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4261
   Biowin6 (MITI Non-Linear Model):   0.4280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4714
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.171 Pa (0.00128 mm Hg)
  Log Koa (Koawin est  ): 7.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-005 
       Octanol/air (Koa) model:  2.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000635 
       Mackay model           :  0.0014 
       Octanol/air (Koa) model:  0.00184 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9488 E-12 cm3/molecule-sec
      Half-Life =     0.466 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  109.8
      Log Koc:  2.040 

 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 = 1.211 (BCF = 16.26)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9680  hours   (403.3 days)
    Half-Life from Model Lake : 1.057E+005  hours   (4405 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.592           11.2         1000       
   Water     23.7            360          1000       
   Soil      75.5            720          1000       
   Sediment  0.16            3.24e+003    0          
     Persistence Time: 541 hr




                    

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