ChemSpider 2D Image | Methyl 4-[(E)-{2-(2-furyl)-1-[2-(4-morpholinyl)ethyl]-4,5-dioxo-3-pyrrolidinylidene}(hydroxy)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate | C23H27N3O7

Methyl 4-[(E)-{2-(2-furyl)-1-[2-(4-morpholinyl)ethyl]-4,5-dioxo-3-pyrrolidinylidene}(hydroxy)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

  • Molecular FormulaC23H27N3O7
  • Average mass457.476 Da
  • Monoisotopic mass457.184906 Da
  • ChemSpider ID4757508

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrrole-2-carboxylic acid, 4-[(E)-[2-(2-furanyl)-1-[2-(4-morpholinyl)ethyl]-4,5-dioxo-3-pyrrolidinylidene]hydroxymethyl]-3,5-dimethyl-, methyl ester [ACD/Index Name]
4-[(E)-{2-(2-Furyl)-1-[2-(4-morpholinyl)éthyl]-4,5-dioxo-3-pyrrolidinylidène}(hydroxy)méthyl]-3,5-diméthyl-1H-pyrrole-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-[(E)-{2-(2-furyl)-1-[2-(4-morpholinyl)ethyl]-4,5-dioxo-3-pyrrolidinylidene}(hydroxy)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
Methyl-4-[(E)-{2-(2-furyl)-1-[2-(4-morpholinyl)ethyl]-4,5-dioxo-3-pyrrolidinyliden}(hydroxy)methyl]-3,5-dimethyl-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
(E)-[2-(furan-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
(E)-{2-(furan-2-yl)-1-[2-(morpholin-4-ium-4-yl)ethyl]-4,5-dioxopyrrolidin-3-ylidene}[5-(methoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]methanolate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 665.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.7±3.0 kJ/mol
    Flash Point: 356.0±34.3 °C
    Index of Refraction: 1.604
    Molar Refractivity: 116.7±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 0.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.38
    ACD/LogD (pH 7.4): -0.64
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 125 Å2
    Polarizability: 46.2±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 339.3±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) =  0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-018  (Modified Grain method)
    Subcooled liquid VP: 2.08E-015 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):  49.97
       log Kow used: 0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13734 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.168E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.14  (KowWin est)
  Log Kaw used:  -24.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6295
   Biowin2 (Non-Linear Model)     :   0.4757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0210  (months      )
   Biowin4 (Primary Survey Model) :   3.3167  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1752
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2637
 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):  2.77E-013 Pa (2.08E-015 mm Hg)
  Log Koa (Koawin est  ): 24.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+007 
       Octanol/air (Koa) model:  2.25E+012 
   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 = 384.7185 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.018 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  86.12
      Log Koc:  1.935 

 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: 0.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.68E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.403E+023  hours   (1.418E+022 days)
    Half-Life from Model Lake : 3.712E+024  hours   (1.547E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.75e-011       0.501        1000       
   Water     48.5            1.44e+003    1000       
   Soil      51.4            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement