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

1-Phenyl-N-(2-pyridinyl)cyclopentanecarboxamide

  • Molecular FormulaC17H18N2O
  • Average mass266.338 Da
  • Monoisotopic mass266.141907 Da
  • ChemSpider ID696442

More details:






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

1-Phenyl-N-(2-pyridinyl)cyclopentancarboxamid [German] [ACD/IUPAC Name]
1-Phenyl-N-(2-pyridinyl)cyclopentanecarboxamide [ACD/IUPAC Name]
1-Phényl-N-(2-pyridinyl)cyclopentanecarboxamide [French] [ACD/IUPAC Name]
1-Phenyl-N-(pyridin-2-yl)cyclopentanecarboxamide
Cyclopentanecarboxamide, 1-phenyl-N-2-pyridinyl- [ACD/Index Name]
1-Phenyl-cyclopentanecarboxylic acid pyridin-2-ylamide
1-PHENYL-N-(PYRIDIN-2-YL)CYCLOPENTANE-1-CARBOXAMIDE
1-phenyl-N-2-pyridinylcyclopentanecarboxamide
1-phenyl-N-pyridin-2-ylcyclopentane-1-carboxamide
87315-38-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00700581 [DBID]
MLS000106228 [DBID]
SMR000103197 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 490.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.4±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: 3.57
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 333.06
ACD/KOC (pH 5.5): 2217.42
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 336.76
ACD/KOC (pH 7.4): 2242.04
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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