ChemSpider 2D Image | N-[4-(Diethylamino)phenyl]cyclopentanecarboxamide | C16H24N2O

N-[4-(Diethylamino)phenyl]cyclopentanecarboxamide

  • Molecular FormulaC16H24N2O
  • Average mass260.375 Da
  • Monoisotopic mass260.188873 Da
  • ChemSpider ID742415

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

Cyclopentanecarboxamide, N-[4-(diethylamino)phenyl]- [ACD/Index Name]
N-[4-(Diethylamino)phenyl]cyclopentancarboxamid [German] [ACD/IUPAC Name]
N-[4-(Diethylamino)phenyl]cyclopentanecarboxamide [ACD/IUPAC Name]
N-[4-(Diéthylamino)phényl]cyclopentanecarboxamide [French] [ACD/IUPAC Name]
540795-28-6 [RN]
AC1LI68I
AGN-PC-0JWZP7
CHEMBL1570231
CTK8J1414
Cyclopentanecarboxamide, N-[4-(diethylamino)phenyl]- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-854/12515358 [DBID]
ZINC00384129 [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: 452.2±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.1±3.0 kJ/mol
    Flash Point: 227.3±24.0 °C
    Index of Refraction: 1.590
    Molar Refractivity: 80.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 2.60
    ACD/KOC (pH 5.5): 18.78
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 92.31
    ACD/KOC (pH 7.4): 667.58
    Polar Surface Area: 32 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 49.1±3.0 dyne/cm
    Molar Volume: 238.3±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-007  (Modified Grain method)
    Subcooled liquid VP: 3.76E-006 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):  7.372
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.287 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.018E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -8.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6285
   Biowin2 (Non-Linear Model)     :   0.4451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3147  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3895  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2032
   Biowin6 (MITI Non-Linear Model):   0.0601
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7361
 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):  0.000501 Pa (3.76E-006 mm Hg)
  Log Koa (Koawin est  ): 12.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00598 
       Octanol/air (Koa) model:  0.278 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.178 
       Mackay model           :  0.324 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.3249 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5015
      Log Koc:  3.700 

 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 = 2.409 (BCF = 256.6)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.986E+006  hours   (1.661E+005 days)
    Half-Life from Model Lake : 4.349E+007  hours   (1.812E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.00212         2.48         1000       
   Water     11              900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  2.85            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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