ChemSpider 2D Image | 1-Phenyl-N-(3-pyridinyl)cyclopentanecarboxamide | C17H18N2O

1-Phenyl-N-(3-pyridinyl)cyclopentanecarboxamide

  • Molecular FormulaC17H18N2O
  • Average mass266.338 Da
  • Monoisotopic mass266.141907 Da
  • ChemSpider ID650786

More details:






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

1-Phenyl-N-(3-pyridinyl)cyclopentancarboxamid [German] [ACD/IUPAC Name]
1-Phenyl-N-(3-pyridinyl)cyclopentanecarboxamide [ACD/IUPAC Name]
1-Phényl-N-(3-pyridinyl)cyclopentanecarboxamide [French] [ACD/IUPAC Name]
1-phenyl-N-(pyridin-3-yl)cyclopentanecarboxamide
Cyclopentanecarboxamide, 1-phenyl-N-3-pyridinyl- [ACD/Index Name]
1-Phenyl-cyclopentanecarboxylic acid pyridin-3-ylamide
1-phenyl-N-(3-pyridyl)-1-cyclopentanecarboxamide
1-PHENYL-N-(PYRIDIN-3-YL)CYCLOPENTANE-1-CARBOXAMIDE
1-phenyl-N-3-pyridinylcyclopentanecarboxamide
1-phenyl-N-pyridin-3-ylcyclopentane-1-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01579276 [DBID]
BIM-0040241.P001 [DBID]
CBMicro_040032 [DBID]
MixCom6_002016 [DBID]
MLS000099111 [DBID]
SMR000070501 [DBID]
ZINC00185043 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 480.2±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 244.2±24.0 °C
    Index of Refraction: 1.629
    Molar Refractivity: 79.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 114.16
    ACD/KOC (pH 5.5): 984.82
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 135.02
    ACD/KOC (pH 7.4): 1164.85
    Polar Surface Area: 42 Å2
    Polarizability: 31.4±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 223.1±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) =  3.92
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  439.93  (Adapted Stein & Brown method)
        Melting Pt (deg C):  184.54  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.89E-008  (Modified Grain method)
        Subcooled liquid VP: 8.73E-007 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):  8.594
           log Kow used: 3.92 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  425.69 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.93E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.707E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.92  (KowWin est)
      Log Kaw used:  -10.438  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.358
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6205
       Biowin2 (Non-Linear Model)     :   0.5880
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1521  (months      )
       Biowin4 (Primary Survey Model) :   3.5016  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2334
       Biowin6 (MITI Non-Linear Model):   0.0902
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5457
     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):  0.000116 Pa (8.73E-007 mm Hg)
      Log Koa (Koawin est  ): 14.358
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0258 
           Octanol/air (Koa) model:  56 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.482 
           Mackay model           :  0.673 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  14.1955 E-12 cm3/molecule-sec
          Half-Life =     0.753 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     9.042 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.578 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.787E+004
          Log Koc:  4.252 
    
     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 = 2.319 (BCF = 208.4)
           log Kow used: 3.92 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  1.07E+009  hours   (4.458E+007 days)
        Half-Life from Model Lake : 1.167E+010  hours   (4.864E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              26.55  percent
        Total biodegradation:        0.29  percent
        Total sludge adsorption:    26.26  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       9.46e-006       18.1         1000       
       Water     8.59            1.44e+003    1000       
       Soil      89.3            2.88e+003    1000       
       Sediment  2.12            1.3e+004     0          
         Persistence Time: 2.91e+003 hr
    
    
    
    
                        

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