ChemSpider 2D Image | Methyl 4-({1-[3-(diethylamino)propyl]-2-(2-furyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-3-yl}carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate | C24H31N3O6

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

  • Molecular FormulaC24H31N3O6
  • Average mass457.519 Da
  • Monoisotopic mass457.221283 Da
  • ChemSpider ID12280793

More details:

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

1H-Pyrrole-2-carboxylic acid, 4-[[1-[3-(diethylamino)propyl]-2-(2-furanyl)-2,5-dihydro-4-hydroxy-5-oxo-1H-pyrrol-3-yl]carbonyl]-3,5-dimethyl-, methyl ester [ACD/Index Name]
4-({1-[3-(Diéthylamino)propyl]-2-(2-furyl)-4-hydroxy-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-[3-(diethylamino)propyl]-2-(2-furyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-3-yl}carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
Methyl-4-({1-[3-(diethylamino)propyl]-2-(2-furyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-3-yl}carbonyl)-3,5-dimethyl-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
4-[1-(3-Diethylamino-propyl)-2-furan-2-yl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid methyl ester
848687-05-8 [RN]
methyl 4-({1-[3-(diethylamino)propyl]-2-(2-furyl)-4-hydroxy-5-oxo(3-pyrrolin-3-yl)}carbonyl)-3,5-dimethylpyrrole-2-carboxylate
methyl 4-(1-(3-(diethylamino)propyl)-2-(furan-2-yl)-4-hydroxy-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: 1.3±0.1 g/cm3
    Boiling Point: 673.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.9±3.0 kJ/mol
    Flash Point: 360.9±31.5 °C
    Index of Refraction: 1.586
    Molar Refractivity: 121.8±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.79
    ACD/LogD (pH 7.4): 0.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.92
    Polar Surface Area: 116 Å2
    Polarizability: 48.3±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 362.7±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-017  (Modified Grain method)
    Subcooled liquid VP: 1.12E-014 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):  49.02
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  857.72 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 :   2.52E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.358E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -18.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9837
   Biowin2 (Non-Linear Model)     :   0.9468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0071  (months      )
   Biowin4 (Primary Survey Model) :   3.3042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3615
   Biowin6 (MITI Non-Linear Model):   0.0517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9994
 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):  1.49E-012 Pa (1.12E-014 mm Hg)
  Log Koa (Koawin est  ): 20.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+006 
       Octanol/air (Koa) model:  1.14E+008 
   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 = 301.7704 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.520 Min
   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    :  3125
      Log Koc:  3.495 

 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 = -0.246 (BCF = 0.5676)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.97E+017  hours   (2.071E+016 days)
    Half-Life from Model Lake : 5.421E+018  hours   (2.259E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       3.3e-006        0.822        1000       
   Water     30.5            1.44e+003    1000       
   Soil      69.4            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.62e+003 hr

    Click to predict properties on the Chemicalize site


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