ChemSpider 2D Image | 4-[(4-tert-butylphenyl)-oxomethyl]-N-[3-(1-imidazolyl)propyl]-1H-pyrrole-2-carboxamide | C22H26N4O2

4-[(4-tert-butylphenyl)-oxomethyl]-N-[3-(1-imidazolyl)propyl]-1H-pyrrole-2-carboxamide

  • Molecular FormulaC22H26N4O2
  • Average mass378.467 Da
  • Monoisotopic mass378.205566 Da
  • ChemSpider ID3076225

More details:

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

1H-Pyrrole-2-carboxamide, 4-[4-(1,1-dimethylethyl)benzoyl]-N-[3-(1H-imidazol-1-yl)propyl]- [ACD/Index Name]
4-[(4-tert-butylphenyl)-oxomethyl]-N-[3-(1-imidazolyl)propyl]-1H-pyrrole-2-carboxamide
N-[3-(1H-Imidazol-1-yl)propyl]-4-[4-(2-methyl-2-propanyl)benzoyl]-1H-pyrrol-2-carboxamid [German] [ACD/IUPAC Name]
N-[3-(1H-Imidazol-1-yl)propyl]-4-[4-(2-methyl-2-propanyl)benzoyl]-1H-pyrrole-2-carboxamide [ACD/IUPAC Name]
N-[3-(1H-Imidazol-1-yl)propyl]-4-[4-(2-méthyl-2-propanyl)benzoyl]-1H-pyrrole-2-carboxamide [French] [ACD/IUPAC Name]
4-(4-tert-butylbenzoyl)-N-[3-(1H-imidazol-1-yl)propyl]-1H-pyrrole-2-carboxamide
4-(4-tert-butylbenzoyl)-N-[3-(imidazol-1-yl)propyl]-1H-pyrrole-2-carboxamide
4-[4-(tert-butyl)benzoyl]-N-[3-(1H-imidazol-1-yl)propyl]-1H-pyrrole-2-carboxamide
439111-49-6 [RN]
MFCD03012451 [MDL number]

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

Bionet1_004792 [DBID]
MLS000546906 [DBID]
SMR000180104 [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: 653.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.3±3.0 kJ/mol
    Flash Point: 349.0±31.5 °C
    Index of Refraction: 1.603
    Molar Refractivity: 111.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 10.44
    ACD/KOC (pH 5.5): 70.80
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 224.47
    ACD/KOC (pH 7.4): 1522.69
    Polar Surface Area: 80 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 44.8±7.0 dyne/cm
    Molar Volume: 323.3±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.59E-014  (Modified Grain method)
    Subcooled liquid VP: 2.94E-011 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):  0.539
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.093 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.089E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -15.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6004
   Biowin2 (Non-Linear Model)     :   0.1358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0740  (months      )
   Biowin4 (Primary Survey Model) :   3.3315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1216
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4775
 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):  3.92E-009 Pa (2.94E-011 mm Hg)
  Log Koa (Koawin est  ): 19.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  765 
       Octanol/air (Koa) model:  1.46E+007 
   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 =  95.4560 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.345 Hrs
   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    :  1.516E+004
      Log Koc:  4.181 

 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 = 1.965 (BCF = 92.22)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.802E+013  hours   (3.251E+012 days)
    Half-Life from Model Lake : 8.511E+014  hours   (3.546E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       3.57e-006       2.69         1000       
   Water     7.56            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  8.38            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

    Click to predict properties on the Chemicalize site


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