ChemSpider 2D Image | N-(1,5-dimethyl-4-pyrazolyl)-3-phenyl-2-propen-1-imine | C14H15N3

N-(1,5-dimethyl-4-pyrazolyl)-3-phenyl-2-propen-1-imine

  • Molecular FormulaC14H15N3
  • Average mass225.289 Da
  • Monoisotopic mass225.126602 Da
  • ChemSpider ID4535021

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,2E)-N-(1,5-Dimethyl-1H-pyrazol-4-yl)-3-phenyl-2-propen-1-imin [German] [ACD/IUPAC Name]
(1E,2E)-N-(1,5-Dimethyl-1H-pyrazol-4-yl)-3-phenyl-2-propen-1-imine [ACD/IUPAC Name]
(1E,2E)-N-(1,5-Diméthyl-1H-pyrazol-4-yl)-3-phényl-2-propén-1-imine [French] [ACD/IUPAC Name]
1,5-Dimethyl-N-[(1E,2E)-3-phenylprop-2-en-1-ylidene]-1H-pyrazol-4-amine
1H-Pyrazol-4-amine, 1,5-dimethyl-N-[(1E,2E)-3-phenyl-2-propen-1-ylidene]- [ACD/Index Name]
N-(1,5-dimethyl-4-pyrazolyl)-3-phenyl-2-propen-1-imine
(E)-1,5-dimethyl-N-((E)-3-phenylallylidene)-1H-pyrazol-4-amine
(E)-N-(1,5-DIMETHYLPYRAZOL-4-YL)-3-PHENYLPROP-2-EN-1-IMINE
1164529-49-0 [RN]

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

MLS000038855 [DBID]
SMR000038456 [DBID]
ZINC04340048 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 399.2±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.5±3.0 kJ/mol
    Flash Point: 195.2±27.9 °C
    Index of Refraction: 1.567
    Molar Refractivity: 71.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 173.84
    ACD/KOC (pH 5.5): 1377.17
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 182.55
    ACD/KOC (pH 7.4): 1446.21
    Polar Surface Area: 30 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 37.7±7.0 dyne/cm
    Molar Volume: 219.4±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000172 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):  68.64
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  248.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.019E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -4.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8230
   Biowin2 (Non-Linear Model)     :   0.8990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6485  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4591  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0948
   Biowin6 (MITI Non-Linear Model):   0.0486
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2826
 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):  0.0229 Pa (0.000172 mm Hg)
  Log Koa (Koawin est  ): 7.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000131 
       Octanol/air (Koa) model:  6.98E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0047 
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.000558 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.2258 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  95.8258 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.455 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.339 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00753 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.138E+004
      Log Koc:  4.056 

 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 = 1.709 (BCF = 51.19)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      759.1  hours   (31.63 days)
    Half-Life from Model Lake :       8407  hours   (350.3 days)

 Removal In Wastewater Treatment:
    Total removal:               7.02  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.82  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0781          1.69         1000       
   Water     19.1            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.583           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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