ChemSpider 2D Image | N-(4-sec-Butylphenyl)-4-chloro-1-methyl-1H-pyrazole-3-carboxamide | C15H18ClN3O

N-(4-sec-Butylphenyl)-4-chloro-1-methyl-1H-pyrazole-3-carboxamide

  • Molecular FormulaC15H18ClN3O
  • Average mass291.776 Da
  • Monoisotopic mass291.113831 Da
  • ChemSpider ID2214923

More details:

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

1H-Pyrazole-3-carboxamide, 4-chloro-1-methyl-N-[4-(1-methylpropyl)phenyl]- [ACD/Index Name]
N-(4-sec-Butylphenyl)-4-chlor-1-methyl-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
N-(4-sec-Butylphenyl)-4-chloro-1-methyl-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
N-(4-sec-Butylphényl)-4-chloro-1-méthyl-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
(4-chloro-1-methylpyrazol-3-yl)-N-[4-(methylpropyl)phenyl]carboxamide
489407-62-7 [RN]
4-Chloro-1-methyl-1H-pyrazole-3-carboxylic acid (4-sec-butyl-phenyl)-amide
4-CHLORO-1-METHYL-N-[4-(SEC-BUTYL)PHENYL]PYRAZOLE-3-CARBOXAMIDE
AC1MGUGH
AGN-PC-0JXONO
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12121683 [DBID]
BAS 08302930 [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: 363.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.0±3.0 kJ/mol
    Flash Point: 173.7±26.5 °C
    Index of Refraction: 1.591
    Molar Refractivity: 81.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 247.05
    ACD/KOC (pH 5.5): 1796.23
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 246.98
    ACD/KOC (pH 7.4): 1795.72
    Polar Surface Area: 47 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 40.7±7.0 dyne/cm
    Molar Volume: 241.3±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-008  (Modified Grain method)
    Subcooled liquid VP: 6.79E-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):  1.793
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7846 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.976E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -8.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6910
   Biowin2 (Non-Linear Model)     :   0.5295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2187  (months      )
   Biowin4 (Primary Survey Model) :   3.3983  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0589
   Biowin6 (MITI Non-Linear Model):   0.0202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9053
 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):  9.05E-005 Pa (6.79E-007 mm Hg)
  Log Koa (Koawin est  ): 13.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0331 
       Octanol/air (Koa) model:  6.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.545 
       Mackay model           :  0.726 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0330 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.054 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.635 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  545.3
      Log Koc:  2.737 

 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 = 2.801 (BCF = 632.8)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.924E+007  hours   (1.218E+006 days)
    Half-Life from Model Lake :  3.19E+008  hours   (1.329E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.000392        6.11         1000       
   Water     7.57            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  8.4             1.3e+004     0          
     Persistence Time: 3.11e+003 hr

    Click to predict properties on the Chemicalize site


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