ChemSpider 2D Image | Methyl 4-({1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2,5-dihydro-1H-pyrrol-3-yl}carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate | C23H26N4O7

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

  • Molecular FormulaC23H26N4O7
  • Average mass470.475 Da
  • Monoisotopic mass470.180145 Da
  • ChemSpider ID12280683

More details:

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

1H-Pyrrole-2-carboxylic acid, 4-[[1-[2-(dimethylamino)ethyl]-2,5-dihydro-4-hydroxy-2-(4-nitrophenyl)-5-oxo-1H-pyrrol-3-yl]carbonyl]-3,5-dimethyl-, methyl ester [ACD/Index Name]
4-({1-[2-(Diméthylamino)éthyl]-4-hydroxy-2-(4-nitrophényl)-5-oxo-2,5-dihydro-1H-pyrrol-3-yl}carbonyl)-3,5-diméthyl-1H-pyrrole-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-({1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2,5-dihydro-1H-pyrrol-3-yl}carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
Methyl-4-({1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2,5-dihydro-1H-pyrrol-3-yl}carbonyl)-3,5-dimethyl-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
4-[1-(2-Dimethylamino-ethyl)-4-hydroxy-2-(4-nitro-phenyl)-5-oxo-2,5-dihydro-1H-pyrrole-3-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid methyl ester
577768-42-4 [RN]
methyl 4-({1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-nitrophenyl)-5-oxo(3-pyrrolin-3-yl)}carbonyl)-3,5-dimethylpyrrole-2-carboxylate
methyl 4-(1-(2-(dimethylamino)ethyl)-4-hydroxy-2-(4-nitrophenyl)-5-oxo-2,5-dihydro-1H-pyrrole-3-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 722.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 110.8±3.0 kJ/mol
    Flash Point: 390.9±32.9 °C
    Index of Refraction: 1.633
    Molar Refractivity: 122.1±0.3 cm3
    #H bond acceptors: 11
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 0.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.78
    ACD/LogD (pH 7.4): 0.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.86
    Polar Surface Area: 149 Å2
    Polarizability: 48.4±0.5 10-24cm3
    Surface Tension: 63.4±3.0 dyne/cm
    Molar Volume: 342.2±3.0 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) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.37E-019  (Modified Grain method)
    Subcooled liquid VP: 5.45E-016 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):  124.1
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1325.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.679E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -21.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6725
   Biowin2 (Non-Linear Model)     :   0.5464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8089  (months      )
   Biowin4 (Primary Survey Model) :   3.1771  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0046
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3869
 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):  7.27E-014 Pa (5.45E-016 mm Hg)
  Log Koa (Koawin est  ): 22.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.13E+007 
       Octanol/air (Koa) model:  6.44E+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 = 189.6733 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.677 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    :  965.4
      Log Koc:  2.985 

 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: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.981E+020  hours   (1.242E+019 days)
    Half-Life from Model Lake : 3.252E+021  hours   (1.355E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       1.7e-007        1.28         1000       
   Water     46.4            1.44e+003    1000       
   Soil      53.5            2.88e+003    1000       
   Sediment  0.0943          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

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