ChemSpider 2D Image | 4-Amino-1-ethyl-N-(2-phenylethyl)-1H-pyrazole-3-carboxamide | C14H18N4O

4-Amino-1-ethyl-N-(2-phenylethyl)-1H-pyrazole-3-carboxamide

  • Molecular FormulaC14H18N4O
  • Average mass258.319 Da
  • Monoisotopic mass258.148071 Da
  • ChemSpider ID5380546

More details:

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

1H-Pyrazole-3-carboxamide, 4-amino-1-ethyl-N-(2-phenylethyl)- [ACD/Index Name]
4-Amino-1-ethyl-N-(2-phenylethyl)-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
4-Amino-1-ethyl-N-(2-phenylethyl)-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
4-Amino-1-éthyl-N-(2-phényléthyl)-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
895930-47-9 [RN]
(4-amino-1-ethylpyrazol-3-yl)-N-(2-phenylethyl)carboxamide
4-Amino-1-ethyl-1 H -pyrazole-3-carboxylic acid ph
4-Amino-1-ethyl-1 H -pyrazole-3-carboxylic acid phenethyl-amide
4-amino-1-ethyl-N-(2-phenylethyl)pyrazole-3-carboxamide
4-Amino-1-ethyl-N-phenethyl-1H-pyrazole-3-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02537371 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 508.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.9±3.0 kJ/mol
    Flash Point: 261.5±28.7 °C
    Index of Refraction: 1.613
    Molar Refractivity: 74.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.35
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 11.98
    ACD/KOC (pH 5.5): 205.88
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 11.98
    ACD/KOC (pH 7.4): 205.91
    Polar Surface Area: 73 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 48.0±7.0 dyne/cm
    Molar Volume: 214.4±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-009  (Modified Grain method)
    Subcooled liquid VP: 2.25E-007 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):  263.6
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5793.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.668E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -12.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7837
   Biowin2 (Non-Linear Model)     :   0.9242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3863  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5084  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0054
   Biowin6 (MITI Non-Linear Model):   0.0219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5134
 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):  3E-005 Pa (2.25E-007 mm Hg)
  Log Koa (Koawin est  ): 15.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  286 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.783 
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.4603 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.836 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  282.2
      Log Koc:  2.450 

 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 = 1.019 (BCF = 10.45)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.636E+011  hours   (1.098E+010 days)
    Half-Life from Model Lake : 2.876E+012  hours   (1.198E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       1.94e-007       1.21         1000       
   Water     19.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

    Click to predict properties on the Chemicalize site


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