ChemSpider 2D Image | (E)-{2-(4-Chlorophenyl)-1-[3-(dimethylammonio)propyl]-4,5-dioxo-3-pyrrolidinylidene}(5-methyl-1-phenyl-1H-pyrazol-4-yl)methanolate | C26H27ClN4O3

(E)-{2-(4-Chlorophenyl)-1-[3-(dimethylammonio)propyl]-4,5-dioxo-3-pyrrolidinylidene}(5-methyl-1-phenyl-1H-pyrazol-4-yl)methanolate

  • Molecular FormulaC26H27ClN4O3
  • Average mass478.971 Da
  • Monoisotopic mass478.177155 Da
  • ChemSpider ID4724314

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-{2-(4-Chlorophenyl)-1-[3-(dimethylammonio)propyl]-4,5-dioxo-3-pyrrolidinylidene}(5-methyl-1-phenyl-1H-pyrazol-4-yl)methanolate [ACD/IUPAC Name]
(E)-{2-(4-Chlorophényl)-1-[3-(diméthylammonio)propyl]-4,5-dioxo-3-pyrrolidinylidène}(5-méthyl-1-phényl-1H-pyrazol-4-yl)méthanolate [French] [ACD/IUPAC Name]
(E)-{2-(4-Chlorphenyl)-1-[3-(dimethylammonio)propyl]-4,5-dioxo-3-pyrrolidinyliden}(5-methyl-1-phenyl-1H-pyrazol-4-yl)methanolat [German] [ACD/IUPAC Name]
1-Pyrrolidinepropanaminium, 2-(4-chlorophenyl)-3-[hydroxy(5-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]-N,N-dimethyl-4,5-dioxo-, inner salt, (3E)- [ACD/Index Name]
(4E)-5-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
(E)-{2-(4-chlorophenyl)-1-[3-(dimethylammonio)propyl]-4,5-dioxopyrrolidin-3-ylidene}(5-methyl-1-phenyl-1H-pyrazol-4-yl)methanolate
NUDFITYZWMVMPK-ZNTNEXAZSA-N

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

    Density:
    Boiling Point: 639.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.3±3.0 kJ/mol
    Flash Point: 340.7±34.3 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.38
    ACD/LogD (pH 5.5): 0.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.65
    ACD/LogD (pH 7.4): 0.39
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.81
    Polar Surface Area: 83 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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-019  (Modified Grain method)
    Subcooled liquid VP: 6.32E-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):  3.584
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9487 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 :   1.10E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.125E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -23.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6835
   Biowin2 (Non-Linear Model)     :   0.1363
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7322  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9746  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2408
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2321
 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):  8.43E-014 Pa (6.32E-016 mm Hg)
  Log Koa (Koawin est  ): 26.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.56E+007 
       Octanol/air (Koa) model:  3.86E+013 
   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 = 190.7312 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.673 Hrs
   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    :  6026
      Log Koc:  3.780 

 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 = 1.495 (BCF = 31.29)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.165E+022  hours   (4.854E+020 days)
    Half-Life from Model Lake : 1.271E+023  hours   (5.295E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       7.67e-010       0.807        1000       
   Water     7.98            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  0.155           3.89e+004    0          
     Persistence Time: 6.01e+003 hr

    Click to predict properties on the Chemicalize site


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