ChemSpider 2D Image | N-[1-(2-Chlorobenzyl)-1H-pyrazol-3-yl]cyclobutanecarboxamide | C15H16ClN3O

N-[1-(2-Chlorobenzyl)-1H-pyrazol-3-yl]cyclobutanecarboxamide

  • Molecular FormulaC15H16ClN3O
  • Average mass289.760 Da
  • Monoisotopic mass289.098175 Da
  • ChemSpider ID3355904

More details:

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

Cyclobutanecarboxamide, N-[1-[(2-chlorophenyl)methyl]-1H-pyrazol-3-yl]- [ACD/Index Name]
N-[1-(2-Chlorbenzyl)-1H-pyrazol-3-yl]cyclobutancarboxamid [German] [ACD/IUPAC Name]
N-[1-(2-Chlorobenzyl)-1H-pyrazol-3-yl]cyclobutanecarboxamide [ACD/IUPAC Name]
N-[1-(2-Chlorobenzyl)-1H-pyrazol-3-yl]cyclobutanecarboxamide [French] [ACD/IUPAC Name]
515830-68-9 [RN]
AC1N5DYH
AGN-PC-0L63CO
AK-968/40940825
AKOS003749022
Cyclobutanecarboxylic acid [1-(2-chloro-benzyl)-1H-pyrazol-3-yl]-amide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 534.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 276.7±25.9 °C
    Index of Refraction: 1.660
    Molar Refractivity: 79.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 228.36
    ACD/KOC (pH 5.5): 1697.84
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 228.37
    ACD/KOC (pH 7.4): 1697.91
    Polar Surface Area: 47 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 51.6±7.0 dyne/cm
    Molar Volume: 215.4±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-009  (Modified Grain method)
    Subcooled liquid VP: 3.83E-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):  19.31
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.362E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -9.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6373
   Biowin2 (Non-Linear Model)     :   0.3941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2980  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4698  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0481
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0346
 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):  5.11E-005 Pa (3.83E-007 mm Hg)
  Log Koa (Koawin est  ): 12.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0587 
       Octanol/air (Koa) model:  2.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.68 
       Mackay model           :  0.825 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.4550 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.752 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1733
      Log Koc:  3.239 

 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 = 1.881 (BCF = 76.08)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.789E+008  hours   (7.455E+006 days)
    Half-Life from Model Lake : 1.952E+009  hours   (8.133E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       0.000164        1.26         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.605           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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