ChemSpider 2D Image | 2-[4-(1-Azepanylcarbonyl)-1-piperidinyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethyl-1H-pyrrol-2-yl]acetamide | C27H34FN5O2

2-[4-(1-Azepanylcarbonyl)-1-piperidinyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethyl-1H-pyrrol-2-yl]acetamide

  • Molecular FormulaC27H34FN5O2
  • Average mass479.590 Da
  • Monoisotopic mass479.269653 Da
  • ChemSpider ID10954317

More details:

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

1-Piperidineacetamide, N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethyl-1H-pyrrol-2-yl]-4-[(hexahydro-1H-azepin-1-yl)carbonyl]- [ACD/Index Name]
2-[4-(1-Azepanylcarbonyl)-1-piperidinyl]-N-[3-cyan-1-(3-fluorphenyl)-4,5-dimethyl-1H-pyrrol-2-yl]acetamid [German] [ACD/IUPAC Name]
2-[4-(1-Azepanylcarbonyl)-1-piperidinyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethyl-1H-pyrrol-2-yl]acetamide [ACD/IUPAC Name]
2-[4-(1-Azépanylcarbonyl)-1-pipéridinyl]-N-[3-cyano-1-(3-fluorophényl)-4,5-diméthyl-1H-pyrrol-2-yl]acétamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 708.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.6±3.0 kJ/mol
Flash Point: 382.3±32.9 °C
Index of Refraction: 1.623
Molar Refractivity: 134.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 59.79
ACD/KOC (pH 5.5): 409.44
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 290.08
ACD/KOC (pH 7.4): 1986.27
Polar Surface Area: 81 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 382.3±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.53E-016  (Modified Grain method)
    Subcooled liquid VP: 6.72E-013 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):  0.06572
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.698 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.270E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -18.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3406
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1371  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0898  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0823
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6345
 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):  8.96E-011 Pa (6.72E-013 mm Hg)
  Log Koa (Koawin est  ): 23.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E+004 
       Octanol/air (Koa) model:  2.65E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 335.3893 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.962 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.215E+005
      Log Koc:  5.858 

 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 = 2.819 (BCF = 658.9)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  8.41E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.525E+017  hours   (6.353E+015 days)
    Half-Life from Model Lake : 1.663E+018  hours   (6.93E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       3.86e-008       0.765        1000       
   Water     3.5             4.32e+003    1000       
   Soil      90.2            8.64e+003    1000       
   Sediment  6.31            3.89e+004    0          
     Persistence Time: 8.67e+003 hr

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