(E)-(5-Methyl-1-phenyl-1H-pyrazol-4-yl){1-[3-(morpholin-4-ium-4-yl)propyl]-4,5-dioxo-2-(3-pyridinyl)-3-pyrrolidinylidene}methanolate

Molecular FormulaC₂₇H₂₉N₅O₄
Average mass487.550 Da
Monoisotopic mass487.221954 Da
ChemSpider ID4760390

- Double-bond stereo

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Names and Synonyms

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

(E)-(5-Methyl-1-phenyl-1H-pyrazol-4-yl){1-[3-(morpholin-4-ium-4-yl)propyl]-4,5-dioxo-2-(3-pyridinyl)-3-pyrrolidinyliden}methanolat [German] [ACD/IUPAC Name]

(E)-(5-Methyl-1-phenyl-1H-pyrazol-4-yl){1-[3-(morpholin-4-ium-4-yl)propyl]-4,5-dioxo-2-(3-pyridinyl)-3-pyrrolidinylidene}methanolate [ACD/IUPAC Name]

(E)-(5-Méthyl-1-phényl-1H-pyrazol-4-yl){1-[3-(morpholin-4-ium-4-yl)propyl]-4,5-dioxo-2-(3-pyridinyl)-3-pyrrolidinylidène}méthanolate [French] [ACD/IUPAC Name]

Morpholinium, 4-[3-[(3E)-3-[hydroxy(5-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]-4,5-dioxo-2-(3-pyridinyl)-1-pyrrolidinyl]propyl]-, inner salt [ACD/Index Name]

(4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

(E)-(5-methyl-1-phenyl-1H-pyrazol-4-yl){1-[3-(morpholin-4-ium-4-yl)propyl]-4,5-dioxo-2-(pyridin-3-yl)pyrrolidin-3-ylidene}methanolate

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:
Boiling Point:	698.1±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization:	107.3±3.0 kJ/mol
Flash Point:	376.0±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors:	9
#H bond donors:	1
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	0

ACD/LogP:	1.90
ACD/LogD (pH 5.5):	-1.12
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	-1.50
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	105 Å²
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-020  (Modified Grain method)
    Subcooled liquid VP: 4.51E-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):  4959
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6991.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.648E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -28.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3599
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6970  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0991  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2264
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7670
 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):  6.01E-015 Pa (4.51E-017 mm Hg)
  Log Koa (Koawin est  ): 28.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99E+008 
       Octanol/air (Koa) model:  1.93E+016 
   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 = 262.2479 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.366 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
   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    :  1548
      Log Koc:  3.190 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.72E+026  hours   (4.05E+025 days)
    Half-Life from Model Lake :  1.06E+028  hours   (4.418E+026 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       5.45e-013       0.659        1000       
   Water     50.8            4.32e+003    1000       
   Soil      49.1            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.59e+003 hr

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(E)-(5-Methyl-1-phenyl-1H-pyrazol-4-yl){1-[3-(morpholin-4-ium-4-yl)propyl]-4,5-dioxo-2-(3-pyridinyl)-3-pyrrolidinylidene}methanolate

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