ChemSpider 2D Image | 2-{2-Oxo-2-[(5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl)amino]ethyl}-17-octadecenoic acid | C29H43N3O4

2-{2-Oxo-2-[(5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl)amino]ethyl}-17-octadecenoic acid

  • Molecular FormulaC29H43N3O4
  • Average mass497.669 Da
  • Monoisotopic mass497.325348 Da
  • ChemSpider ID10011085

More details:

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

17-Octadecenoic acid, 2-[2-[(4,5-dihydro-5-oxo-1-phenyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]- [ACD/Index Name]
2-{2-Oxo-2-[(5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl)amino]ethyl}-17-octadecenoic acid [ACD/IUPAC Name]
2-{2-Oxo-2-[(5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl)amino]ethyl}-17-octadecensäure [German] [ACD/IUPAC Name]
Acide 2-{2-oxo-2-[(5-oxo-1-phényl-4,5-dihydro-1H-pyrazol-3-yl)amino]éthyl}-17-octadécénoïque [French] [ACD/IUPAC Name]
2-(2-oxo-2-((5-oxo-1-phenylpyrazolidin-3-ylidene)amino)ethyl)octadec-17-enoic acid
2-[2-oxo-2-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]ethyl]octadec-17-enoic acid
791787-67-2 [RN]

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

AG-690/32517015 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.554
    Molar Refractivity: 144.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 20
    #Rule of 5 Violations: 1
    ACD/LogP: 7.49
    ACD/LogD (pH 5.5): 4.98
    ACD/BCF (pH 5.5): 1781.47
    ACD/KOC (pH 5.5): 3236.73
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 29.38
    ACD/KOC (pH 7.4): 53.39
    Polar Surface Area: 99 Å2
    Polarizability: 57.2±0.5 10-24cm3
    Surface Tension: 43.0±7.0 dyne/cm
    Molar Volume: 450.3±7.0 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) =  7.94
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  711.16  (Adapted Stein & Brown method)
        Melting Pt (deg C):  311.23  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.14E-017  (Modified Grain method)
        Subcooled liquid VP: 8.38E-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):  0.0001239
           log Kow used: 7.94 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.001055 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.46E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.717E-013 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  7.94  (KowWin est)
      Log Kaw used:  -11.998  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.938
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9215
       Biowin2 (Non-Linear Model)     :   0.7456
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4318  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7256  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3093
       Biowin6 (MITI Non-Linear Model):   0.0720
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0794
     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):  1.12E-011 Pa (8.38E-014 mm Hg)
      Log Koa (Koawin est  ): 19.938
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.68E+005 
           Octanol/air (Koa) model:  2.13E+007 
       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 =  72.6477 E-12 cm3/molecule-sec
          Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.767 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
          Half-Life =     0.955 Days (at 7E11 mol/cm3)
          Half-Life =     22.920 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    :  4.544E+005
          Log Koc:  5.657 
     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 = 1.000 (BCF = 10)
           log Kow used: 7.94 (estimated)
     Volatilization from Water:
        Henry LC:  2.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  5.31E+010  hours   (2.212E+009 days)
        Half-Life from Model Lake : 5.792E+011  hours   (2.413E+010 days)
     Removal In Wastewater Treatment:
        Total removal:              94.01  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.23  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       0.0384          3.06         1000       
       Water     1.88            900          1000       
       Soil      30              1.8e+003     1000       
       Sediment  68.1            8.1e+003     0          
         Persistence Time: 3.21e+003 hr

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