ChemSpider 2D Image | N-[(1-Phenylcyclopentyl)methyl]-1-benzofuran-2-carboxamide | C21H21NO2

N-[(1-Phenylcyclopentyl)methyl]-1-benzofuran-2-carboxamide

  • Molecular FormulaC21H21NO2
  • Average mass319.397 Da
  • Monoisotopic mass319.157227 Da
  • ChemSpider ID669919

More details:

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

2-Benzofurancarboxamide, N-[(1-phenylcyclopentyl)methyl]- [ACD/Index Name]
N-[(1-Phenylcyclopentyl)methyl]-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
N-[(1-Phenylcyclopentyl)methyl]-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
N-[(1-Phénylcyclopentyl)méthyl]-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
337497-44-6 [RN]
AC1LG6TS
AC1Q5OR6
AGN-PC-0JW3YV
Benzofuran-2-carboxylic acid (1-phenyl-cyclopentylmethyl)-amide
Oprea1_537477
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/12784042 [DBID]
BAS 01322553 [DBID]
BIM-0038106.P001 [DBID]
CBMicro_038131 [DBID]
EU-0039976 [DBID]
ZINC00242162 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 529.6±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.5±3.0 kJ/mol
    Flash Point: 274.1±22.6 °C
    Index of Refraction: 1.613
    Molar Refractivity: 95.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.29
    ACD/LogD (pH 5.5): 4.79
    ACD/BCF (pH 5.5): 2557.64
    ACD/KOC (pH 5.5): 9570.33
    ACD/LogD (pH 7.4): 4.79
    ACD/BCF (pH 7.4): 2557.64
    ACD/KOC (pH 7.4): 9570.33
    Polar Surface Area: 42 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 274.0±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-010  (Modified Grain method)
    Subcooled liquid VP: 3.3E-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):  0.2127
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.95E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.876E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -8.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7498
   Biowin2 (Non-Linear Model)     :   0.7756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2490  (months      )
   Biowin4 (Primary Survey Model) :   3.4438  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1667
   Biowin6 (MITI Non-Linear Model):   0.0555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2562
 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):  4.4E-006 Pa (3.3E-008 mm Hg)
  Log Koa (Koawin est  ): 13.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.682 
       Octanol/air (Koa) model:  23.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.1257 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.462 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.599E+005
      Log Koc:  5.556 

 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 = 3.490 (BCF = 3092)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  6.95E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.506E+007  hours   (6.273E+005 days)
    Half-Life from Model Lake : 1.642E+008  hours   (6.844E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       0.00761         4.92         1000       
   Water     4.45            1.44e+003    1000       
   Soil      61.6            2.88e+003    1000       
   Sediment  33.9            1.3e+004     0          
     Persistence Time: 3.99e+003 hr

    Click to predict properties on the Chemicalize site


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