Methyl 4-({4-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-oxo-2-(3-pyridinyl)-2,5-dihydro-1H-pyrrol-3-yl}carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

Molecular FormulaC₂₄H₂₅N₅O₅
Average mass463.486 Da
Monoisotopic mass463.185577 Da
ChemSpider ID12280944

More details:

Names and Synonyms

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

1H-Pyrrole-2-carboxylic acid, 4-[[2,5-dihydro-4-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-oxo-2-(3-pyridinyl)-1H-pyrrol-3-yl]carbonyl]-3,5-dimethyl-, methyl ester [ACD/Index Name]

4-({4-Hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-oxo-2-(3-pyridinyl)-2,5-dihydro-1H-pyrrol-3-yl}carbonyl)-3,5-diméthyl-1H-pyrrole-2-carboxylate de méthyle [French] [ACD/IUPAC Name]

Methyl 4-({4-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-oxo-2-(3-pyridinyl)-2,5-dihydro-1H-pyrrol-3-yl}carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate [ACD/IUPAC Name]

Methyl 4-({4-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-oxo-2-(pyridin-3-yl)-2,5-dihydro-1H-pyrrol-3-yl}carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

Methyl-4-({4-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-oxo-2-(3-pyridinyl)-2,5-dihydro-1H-pyrrol-3-yl}carbonyl)-3,5-dimethyl-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]

4-[4-Hydroxy-1-(3-imidazol-1-yl-propyl)-5-oxo-2-pyridin-3-yl-2,5-dihydro-1H-pyrrole-3-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid methyl ester

844860-95-3 [RN]

methyl 4-(1-(3-(1H-imidazol-1-yl)propyl)-4-hydroxy-5-oxo-2-(pyridin-3-yl)-2,5-dihydro-1H-pyrrole-3-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-{[4-hydroxy-1-(3-imidazolylpropyl)-5-oxo-2-(3-pyridyl)(3-pyrrolin-3-yl)]carbonyl}-3,5-dimethylpyrrole-2-carboxylate

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.4±0.1 g/cm³
Boiling Point:	803.7±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization:	122.5±3.0 kJ/mol
Flash Point:	439.9±34.3 °C
Index of Refraction:	1.669
Molar Refractivity:	124.3±0.5 cm³
#H bond acceptors:	10
#H bond donors:	2
#Freely Rotating Bonds:	9
#Rule of 5 Violations:	1

ACD/LogP:	1.49
ACD/LogD (pH 5.5):	-1.30
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	-1.75
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	130 Å²
Polarizability:	49.3±0.5 10^-24cm³
Surface Tension:	55.3±7.0 dyne/cm
Molar Volume:	333.2±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  724.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.89E-021  (Modified Grain method)
    Subcooled liquid VP: 1.54E-017 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):  6076
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9110.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Acrylamides
       Vinyl/Allyl Alcohols
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.919E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -21.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0315
   Biowin2 (Non-Linear Model)     :   0.9670
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0345  (months      )
   Biowin4 (Primary Survey Model) :   3.5648  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3283
   Biowin6 (MITI Non-Linear Model):   0.0423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5581
 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):  2.05E-015 Pa (1.54E-017 mm Hg)
  Log Koa (Koawin est  ): 22.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+009 
       Octanol/air (Koa) model:  7.5E+009 
   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 = 149.3212 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.860 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  1637
      Log Koc:  3.214 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.067E+020  hours   (1.278E+019 days)
    Half-Life from Model Lake : 3.346E+021  hours   (1.394E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       6.67e-006       1.6          1000       
   Water     46              1.44e+003    1000       
   Soil      53.9            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Methyl 4-({4-hydroxy-1-[3-(1H-imidazol-1-yl)propyl]-5-oxo-2-(3-pyridinyl)-2,5-dihydro-1H-pyrrol-3-yl}carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

More details:

Search ChemSpider:

Search Google: