Found 2702 results

Search term: MF = 'C_{27}H_{33}N_{3}O_{6}'
ChemSpider 2D Image | Ethyl 4-({4-hydroxy-1-[3-(4-morpholinyl)propyl]-5-oxo-2-phenyl-2,5-dihydro-1H-pyrrol-3-yl}carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate | C27H33N3O6

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

  • Molecular FormulaC27H33N3O6
  • Average mass495.567 Da
  • Monoisotopic mass495.236938 Da
  • ChemSpider ID12281051

More details:

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

1H-Pyrrole-2-carboxylic acid, 4-[[2,5-dihydro-4-hydroxy-1-[3-(4-morpholinyl)propyl]-5-oxo-2-phenyl-1H-pyrrol-3-yl]carbonyl]-3,5-dimethyl-, ethyl ester [ACD/Index Name]
4-({4-Hydroxy-1-[3-(4-morpholinyl)propyl]-5-oxo-2-phényl-2,5-dihydro-1H-pyrrol-3-yl}carbonyl)-3,5-diméthyl-1H-pyrrole-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-({4-hydroxy-1-[3-(4-morpholinyl)propyl]-5-oxo-2-phenyl-2,5-dihydro-1H-pyrrol-3-yl}carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
Ethyl 4-({4-hydroxy-1-[3-(morpholin-4-yl)propyl]-5-oxo-2-phenyl-2,5-dihydro-1H-pyrrol-3-yl}carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
Ethyl-4-({4-hydroxy-1-[3-(4-morpholinyl)propyl]-5-oxo-2-phenyl-2,5-dihydro-1H-pyrrol-3-yl}carbonyl)-3,5-dimethyl-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
4-[4-Hydroxy-1-(3-morpholin-4-yl-propyl)-5-oxo-2-phenyl-2,5-dihydro-1H-pyrrole-3-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester
844822-34-0 [RN]
ethyl 4-(4-hydroxy-1-(3-morpholinopropyl)-5-oxo-2-phenyl-2,5-dihydro-1H-pyrrole-3-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
ethyl 4-{[4-hydroxy-1-(3-morpholin-4-ylpropyl)-5-oxo-2-phenyl(3-pyrrolin-3-yl)]carbonyl}-3,5-dimethylpyrrole-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: 739.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 113.2±3.0 kJ/mol
    Flash Point: 401.1±32.9 °C
    Index of Refraction: 1.605
    Molar Refractivity: 133.5±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 0.45
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.57
    ACD/LogD (pH 7.4): 0.15
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.77
    Polar Surface Area: 112 Å2
    Polarizability: 52.9±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 387.7±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-019  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  45.66
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1149.1 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 :   1.30E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.842E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -21.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7463
   Biowin2 (Non-Linear Model)     :   0.6700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9363  (months      )
   Biowin4 (Primary Survey Model) :   3.2444  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2949
   Biowin6 (MITI Non-Linear Model):   0.0324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5763
 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):  2.17E-014 Pa (1.63E-016 mm Hg)
  Log Koa (Koawin est  ): 22.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E+008 
       Octanol/air (Koa) model:  1.24E+010 
   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 = 270.4173 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.479 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    :  1185
      Log Koc:  3.074 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.437 (BCF = 0.3659)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.003E+020  hours   (4.177E+018 days)
    Half-Life from Model Lake : 1.094E+021  hours   (4.557E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       1.53e-006       0.913        1000       
   Water     36.1            1.44e+003    1000       
   Soil      63.8            2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.45e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement