ChemSpider 2D Image | N-[4-(3-Methyl-1H-pyrazol-1-yl)phenyl]cyclopropanecarboxamide | C14H15N3O

N-[4-(3-Methyl-1H-pyrazol-1-yl)phenyl]cyclopropanecarboxamide

  • Molecular FormulaC14H15N3O
  • Average mass241.288 Da
  • Monoisotopic mass241.121506 Da
  • ChemSpider ID4459428

More details:

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

957034-73-0 [RN]
Cyclopropanecarboxamide, N-[4-(3-methyl-1H-pyrazol-1-yl)phenyl]- [ACD/Index Name]
N-[4-(3-Methyl-1H-pyrazol-1-yl)phenyl]cyclopropancarboxamid [German] [ACD/IUPAC Name]
N-[4-(3-Methyl-1H-pyrazol-1-yl)phenyl]cyclopropanecarboxamide [ACD/IUPAC Name]
N-[4-(3-Méthyl-1H-pyrazol-1-yl)phényl]cyclopropanecarboxamide [French] [ACD/IUPAC Name]
cyclopropanecarboxamide, N-[4-(3-methyl-1H-pyrazol-1-yl)phenyl]
Cyclopropanecarboxylic acid [4-(3-methyl-pyrazol-1-yl)-phenyl]-amide
cyclopropyl-N-[4-(3-methylpyrazolyl)phenyl]carboxamide
MFCD06017256 [MDL number]
N-(4-(3-Methyl-1H-pyrazol-1-yl)phenyl)cyclopropanecarboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3879/0164878 [DBID]
BAS 13090565 [DBID]
ZINC04512178 [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: 456.1±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 229.6±24.0 °C
Index of Refraction: 1.664
Molar Refractivity: 70.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.33
ACD/KOC (pH 5.5): 311.09
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.33
ACD/KOC (pH 7.4): 311.10
Polar Surface Area: 47 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 49.8±7.0 dyne/cm
Molar Volume: 189.1±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-008  (Modified Grain method)
    Subcooled liquid VP: 1.53E-006 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):  302.6
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  371.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.924E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -12.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8975
   Biowin2 (Non-Linear Model)     :   0.9454
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5369  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6365  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2636
   Biowin6 (MITI Non-Linear Model):   0.1013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8767
 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):  0.000204 Pa (1.53E-006 mm Hg)
  Log Koa (Koawin est  ): 14.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  84.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.347 
       Mackay model           :  0.541 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.2111 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.244 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  509.3
      Log Koc:  2.707 

 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 = 1.050 (BCF = 11.22)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.89E+010  hours   (2.871E+009 days)
    Half-Life from Model Lake : 7.516E+011  hours   (3.132E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       1.98e-007       2.49         1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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