ChemSpider 2D Image | N-Benzyl-4-ethyl-1-(2-fluorobenzyl)-N,3,5-trimethyl-1H-pyrrole-2-carboxamide | C24H27FN2O

N-Benzyl-4-ethyl-1-(2-fluorobenzyl)-N,3,5-trimethyl-1H-pyrrole-2-carboxamide

  • Molecular FormulaC24H27FN2O
  • Average mass378.482 Da
  • Monoisotopic mass378.210754 Da
  • ChemSpider ID6388858

More details:

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

1H-Pyrrole-2-carboxamide, 4-ethyl-1-[(2-fluorophenyl)methyl]-N,3,5-trimethyl-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-4-ethyl-1-(2-fluorbenzyl)-N,3,5-trimethyl-1H-pyrrol-2-carboxamid [German] [ACD/IUPAC Name]
N-Benzyl-4-ethyl-1-(2-fluorobenzyl)-N,3,5-trimethyl-1H-pyrrole-2-carboxamide [ACD/IUPAC Name]
N-Benzyl-4-éthyl-1-(2-fluorobenzyl)-N,3,5-triméthyl-1H-pyrrole-2-carboxamide [French] [ACD/IUPAC Name]

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

ZINC06801134 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 563.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.8±30.1 °C
Index of Refraction: 1.558
Molar Refractivity: 113.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 4975.51
ACD/KOC (pH 5.5): 15409.50
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 4975.52
ACD/KOC (pH 7.4): 15409.53
Polar Surface Area: 25 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 35.9±7.0 dyne/cm
Molar Volume: 351.5±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) =  6.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.12E-010  (Modified Grain method)
    Subcooled liquid VP: 4.54E-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):  0.01052
       log Kow used: 6.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0092839 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.424E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.55  (KowWin est)
  Log Kaw used:  -9.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2596
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6991  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3199  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2793
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4116
 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):  6.05E-006 Pa (4.54E-008 mm Hg)
  Log Koa (Koawin est  ): 16.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.496 
       Octanol/air (Koa) model:  4.09E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.2876 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.082E+006
      Log Koc:  6.318 

 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 = 4.346 (BCF = 2.218e+004)
       log Kow used: 6.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.19E+008  hours   (9.127E+006 days)
    Half-Life from Model Lake :  2.39E+009  hours   (9.957E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.50  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.72  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       0.000135        1.22         1000       
   Water     0.789           4.32e+003    1000       
   Soil      54.9            8.64e+003    1000       
   Sediment  44.3            3.89e+004    0          
     Persistence Time: 1.41e+004 hr

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