ChemSpider 2D Image | N,N'-1,4-Butanediyldicyclopentanecarboxamide | C16H28N2O2

N,N'-1,4-Butanediyldicyclopentanecarboxamide

  • Molecular FormulaC16H28N2O2
  • Average mass280.406 Da
  • Monoisotopic mass280.215088 Da
  • ChemSpider ID1621235

More details:

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

Cyclopentanecarboxamide, N,N'-1,4-butanediylbis- [ACD/Index Name]
N,N'-1,4-Butandiyldicyclopentancarboxamid [German] [ACD/IUPAC Name]
N,N'-1,4-Butanediyldicyclopentanecarboxamide [ACD/IUPAC Name]
N,N'-1,4-Butanediyldicyclopentanecarboxamide [French] [ACD/IUPAC Name]
548786-72-7 [RN]
AC1M2EE6
AGN-PC-0KCZ10
CHEMBL1893809
cyclopentyl-N-[4-(cyclopentylcarbonylamino)butyl]carboxamide
HMS2402O13
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41926373 [DBID]
MLS000089079 [DBID]
SMR000072044 [DBID]
ZINC02767749 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 552.6±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 205.7±21.9 °C
    Index of Refraction: 1.514
    Molar Refractivity: 78.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): 2.08
    ACD/BCF (pH 5.5): 22.37
    ACD/KOC (pH 5.5): 321.85
    ACD/LogD (pH 7.4): 2.08
    ACD/BCF (pH 7.4): 22.37
    ACD/KOC (pH 7.4): 321.85
    Polar Surface Area: 58 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 262.0±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-010  (Modified Grain method)
    Subcooled liquid VP: 5.3E-008 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):  64.06
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4279.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.565E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -8.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0343
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4711  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8540  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5115
   Biowin6 (MITI Non-Linear Model):   0.3902
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0769
 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):  7.07E-006 Pa (5.3E-008 mm Hg)
  Log Koa (Koawin est  ): 11.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.425 
       Octanol/air (Koa) model:  0.0681 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.845 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.1513 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.119 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8871
      Log Koc:  3.948 

 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 = 1.460 (BCF = 28.85)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.723E+007  hours   (7.179E+005 days)
    Half-Life from Model Lake :  1.88E+008  hours   (7.832E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.0101          6.24         1000       
   Water     14              900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.211           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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