ChemSpider 2D Image | 3-methyl-1-phenyl-5-pyrrolidin-1-yl-1H-pyrazole-4-carbaldehyde oxime | C15H18N4O

3-methyl-1-phenyl-5-pyrrolidin-1-yl-1H-pyrazole-4-carbaldehyde oxime

  • Molecular FormulaC15H18N4O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5284901

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-Hydroxy-1-[3-methyl-1-phenyl-5-(1-pyrrolidinyl)-1H-pyrazol-4-yl]methanimin [German] [ACD/IUPAC Name]
(E)-N-Hydroxy-1-[3-methyl-1-phenyl-5-(1-pyrrolidinyl)-1H-pyrazol-4-yl]methanimine [ACD/IUPAC Name]
(E)-N-Hydroxy-1-[3-méthyl-1-phényl-5-(1-pyrrolidinyl)-1H-pyrazol-4-yl]méthanimine [French] [ACD/IUPAC Name]
1H-Pyrazole-4-carboxaldehyde, 3-methyl-1-phenyl-5-(1-pyrrolidinyl)-, oxime [ACD/Index Name]
3-methyl-1-phenyl-5-pyrrolidin-1-yl-1H-pyrazole-4-carbaldehyde oxime
(E)-N-{[3-METHYL-1-PHENYL-5-(PYRROLIDIN-1-YL)-1H-PYRAZOL-4-YL]METHYLIDENE}HYDROXYLAMINE
(E)-N-{[3-METHYL-1-PHENYL-5-(PYRROLIDIN-1-YL)PYRAZOL-4-YL]METHYLIDENE}HYDROXYLAMINE
882226-97-3 [RN]
MFCD04621464 [MDL number]
N-{[3-methyl-1-phenyl-5-(pyrrolidin-1-yl)-1H-pyrazol-4-yl]methylidene}hydroxylamine

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

No predicted properties have been calculated for this compound.

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-010  (Modified Grain method)
    Subcooled liquid VP: 1.93E-008 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):  28.2
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  219.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.042E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -12.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5963
   Biowin2 (Non-Linear Model)     :   0.3370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2941  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1061  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0252
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3165
 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):  2.57E-006 Pa (1.93E-008 mm Hg)
  Log Koa (Koawin est  ): 15.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17 
       Octanol/air (Koa) model:  968 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.9476 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.254 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7056
      Log Koc:  3.849 

 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 = 1.833 (BCF = 68.12)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.956E+010  hours   (3.315E+009 days)
    Half-Life from Model Lake : 8.679E+011  hours   (3.616E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       5.18e-006       4.51         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.53            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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