ChemSpider 2D Image | 2-(diethylamino)-N-[(1-phenylcyclopentyl)methyl]acetamide | C18H28N2O

2-(diethylamino)-N-[(1-phenylcyclopentyl)methyl]acetamide

  • Molecular FormulaC18H28N2O
  • Average mass288.428 Da
  • Monoisotopic mass288.220154 Da
  • ChemSpider ID739600

More details:

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

2-(diethylamino)-N-[(1-phenylcyclopentyl)methyl]acetamide
Acetamide, 2-(diethylamino)-N-[(1-phenylcyclopentyl)methyl]- [ACD/Index Name]
N2,N2-Diethyl-N-[(1-phenylcyclopentyl)methyl]glycinamid [German] [ACD/IUPAC Name]
N2,N2-Diethyl-N-[(1-phenylcyclopentyl)methyl]glycinamide [ACD/IUPAC Name]
N2,N2-Diéthyl-N-[(1-phénylcyclopentyl)méthyl]glycinamide [French] [ACD/IUPAC Name]
2-Diethylamino-N-(1-phenyl-cyclopentylmethyl)-acetamide
443651-51-2 [RN]

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

BAS 02141349 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 446.8±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 224.0±24.0 °C
    Index of Refraction: 1.525
    Molar Refractivity: 87.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 0.72
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.66
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 22.47
    ACD/KOC (pH 7.4): 170.74
    Polar Surface Area: 32 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 40.9±3.0 dyne/cm
    Molar Volume: 284.6±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-008  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  7.652
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  452.99 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.929E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -8.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5593
   Biowin2 (Non-Linear Model)     :   0.3675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0626  (months      )
   Biowin4 (Primary Survey Model) :   3.2005  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2819
   Biowin6 (MITI Non-Linear Model):   0.1138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9351
 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):  0.000191 Pa (1.43E-006 mm Hg)
  Log Koa (Koawin est  ): 12.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0157 
       Octanol/air (Koa) model:  0.646 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.362 
       Mackay model           :  0.557 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.3449 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.46 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.473E+004
      Log Koc:  4.738 

 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 = 2.251 (BCF = 178.1)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.583E+007  hours   (6.597E+005 days)
    Half-Life from Model Lake : 1.727E+008  hours   (7.197E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.000513        2.37         1000       
   Water     8.75            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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