ChemSpider 2D Image | N-Cyclohexyl-N-{[1-(3-fluorobenzyl)-1H-pyrrol-2-yl]methyl}-2-phenylbutanamide | C28H33FN2O

N-Cyclohexyl-N-{[1-(3-fluorobenzyl)-1H-pyrrol-2-yl]methyl}-2-phenylbutanamide

  • Molecular FormulaC28H33FN2O
  • Average mass432.573 Da
  • Monoisotopic mass432.257690 Da
  • ChemSpider ID2644661

More details:

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

Benzeneacetamide, N-cyclohexyl-α-ethyl-N-[[1-[(3-fluorophenyl)methyl]-1H-pyrrol-2-yl]methyl]- [ACD/Index Name]
N-Cyclohexyl-N-{[1-(3-fluorbenzyl)-1H-pyrrol-2-yl]methyl}-2-phenylbutanamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-N-{[1-(3-fluorobenzyl)-1H-pyrrol-2-yl]methyl}-2-phenylbutanamide [ACD/IUPAC Name]
N-Cyclohexyl-N-{[1-(3-fluorobenzyl)-1H-pyrrol-2-yl]méthyl}-2-phénylbutanamide [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 583.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 306.7±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 129.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.32
ACD/LogD (pH 5.5): 5.85
ACD/BCF (pH 5.5): 16353.10
ACD/KOC (pH 5.5): 36114.54
ACD/LogD (pH 7.4): 5.85
ACD/BCF (pH 7.4): 16353.10
ACD/KOC (pH 7.4): 36114.54
Polar Surface Area: 25 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 40.4±7.0 dyne/cm
Molar Volume: 389.8±7.0 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) =  7.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-011  (Modified Grain method)
    Subcooled liquid VP: 3.34E-009 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):  0.0008325
       log Kow used: 7.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027709 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.449E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.45  (KowWin est)
  Log Kaw used:  -9.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1245
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7292  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3789  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2924
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3690
 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):  4.45E-007 Pa (3.34E-009 mm Hg)
  Log Koa (Koawin est  ): 17.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74 
       Octanol/air (Koa) model:  4.45E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.4618 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.525 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.543E+007
      Log Koc:  7.188 

 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 = 4.193 (BCF = 1.56e+004)
       log Kow used: 7.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.196E+008  hours   (1.332E+007 days)
    Half-Life from Model Lake : 3.487E+009  hours   (1.453E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.00107         1.05         1000       
   Water     0.652           4.32e+003    1000       
   Soil      49.9            8.64e+003    1000       
   Sediment  49.5            3.89e+004    0          
     Persistence Time: 1.36e+004 hr

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