ChemSpider 2D Image | N-Isopropylcyclopentanecarboxamide | C9H17NO

N-Isopropylcyclopentanecarboxamide

  • Molecular FormulaC9H17NO
  • Average mass155.237 Da
  • Monoisotopic mass155.131012 Da
  • ChemSpider ID1255055

More details:

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

Cyclopentanecarboxamide, N-(1-methylethyl)- [ACD/Index Name]
N-Isopropylcyclopentancarboxamid [German] [ACD/IUPAC Name]
N-Isopropylcyclopentanecarboxamide [ACD/IUPAC Name]
N-Isopropylcyclopentanecarboxamide [French] [ACD/IUPAC Name]
438616-64-9 [RN]
Cyclopentanecarboxamide, N-(1-methylethyl)- (9CI)
Cyclopentanecarboxylic acid isopropylamide
MFCD01919590
N-(1-METHYLETHYL)-CYCLOPENTANECARBOXAMIDE
N-(propan-2-yl)cyclopentanecarboxamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 294.3±7.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.4±3.0 kJ/mol
    Flash Point: 170.5±3.1 °C
    Index of Refraction: 1.468
    Molar Refractivity: 45.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.32
    ACD/LogD (pH 5.5): 1.46
    ACD/BCF (pH 5.5): 7.51
    ACD/KOC (pH 5.5): 147.37
    ACD/LogD (pH 7.4): 1.46
    ACD/BCF (pH 7.4): 7.51
    ACD/KOC (pH 7.4): 147.37
    Polar Surface Area: 29 Å2
    Polarizability: 17.9±0.5 10-24cm3
    Surface Tension: 33.5±3.0 dyne/cm
    Molar Volume: 162.2±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000813  (Modified Grain method)
    Subcooled liquid VP: 0.00278 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):  1434
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.158E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -5.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8838
   Biowin2 (Non-Linear Model)     :   0.9706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8019  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8292  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4184
   Biowin6 (MITI Non-Linear Model):   0.4220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4974
 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):  0.371 Pa (0.00278 mm Hg)
  Log Koa (Koawin est  ): 7.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E-006 
       Octanol/air (Koa) model:  9.89E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000292 
       Mackay model           :  0.000647 
       Octanol/air (Koa) model:  0.00079 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7410 E-12 cm3/molecule-sec
      Half-Life =     0.470 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00047 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  283.3
      Log Koc:  2.452 

 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 = 0.833 (BCF = 6.809)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.23E+004  hours   (512.6 days)
    Half-Life from Model Lake : 1.343E+005  hours   (5597 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.562           11.3         1000       
   Water     27.3            360          1000       
   Soil      72              720          1000       
   Sediment  0.0955          3.24e+003    0          
     Persistence Time: 528 hr

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