ChemSpider 2D Image | N'-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N-(2-hydroxyethyl)-N-methylsuccinamide | C18H24N4O4

N'-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N-(2-hydroxyethyl)-N-methylsuccinamide

  • Molecular FormulaC18H24N4O4
  • Average mass360.408 Da
  • Monoisotopic mass360.179749 Da
  • ChemSpider ID1421781

More details:

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

Butanediamide, N4-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-N1-(2-hydroxyethyl)-N1-methyl- [ACD/Index Name]
N'-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N-(2-hydroxyethyl)-N-methylsuccinamid [German] [ACD/IUPAC Name]
N'-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N-(2-hydroxyethyl)-N-methylsuccinamide [ACD/IUPAC Name]
N'-(1,5-Diméthyl-3-oxo-2-phényl-2,3-dihydro-1H-pyrazol-4-yl)-N-(2-hydroxyéthyl)-N-méthylsuccinamide [French] [ACD/IUPAC Name]
75491-60-0 [RN]
N'-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N-(2-hydroxyethyl)-N-methylbutanediamide
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N'-(2-hydroxyethyl)-N'-methylbutanediamide
N'-(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))-N-(2-hydroxyethyl)-N-methylbutane-1,4-diamide
N1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-N4-(2-hydroxyethyl)-N4-methylsuccinamide

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

AE-641/00390053 [DBID]
BAS 00549520 [DBID]
ZINC02187381 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.620
    Molar Refractivity: 96.9±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: -1.20
    ACD/LogD (pH 5.5): -0.94
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.36
    ACD/LogD (pH 7.4): -0.94
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.36
    Polar Surface Area: 93 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 62.1±5.0 dyne/cm
    Molar Volume: 276.0±5.0 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) =  -1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-016  (Modified Grain method)
    Subcooled liquid VP: 5.6E-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):  1.168e+004
       log Kow used: -1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.92E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.238E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.93  (KowWin est)
  Log Kaw used:  -19.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2831
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4763  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8729  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2943
   Biowin6 (MITI Non-Linear Model):   0.0614
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5606
 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):  7.47E-012 Pa (5.6E-014 mm Hg)
  Log Koa (Koawin est  ): 17.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.02E+005 
       Octanol/air (Koa) model:  1.02E+005 
   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 =  63.0699 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.035 Hrs
   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
   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    :  453.9
      Log Koc:  2.657 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.93 (estimated)

 Volatilization from Water:
    Henry LC:  6.92E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.606E+018  hours   (6.693E+016 days)
    Half-Life from Model Lake : 1.752E+019  hours   (7.301E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.83e-007       3.48         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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