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ChemSpider 2D Image | N-Butyl-3-chloro-N-(2-{[3-(2-methyl-2-propanyl)-1-phenyl-1H-pyrazol-5-yl]amino}-2-oxoethyl)benzamide | C26H31ClN4O2

N-Butyl-3-chloro-N-(2-{[3-(2-methyl-2-propanyl)-1-phenyl-1H-pyrazol-5-yl]amino}-2-oxoethyl)benzamide

  • Molecular FormulaC26H31ClN4O2
  • Average mass467.003 Da
  • Monoisotopic mass466.213562 Da
  • ChemSpider ID2803604

More details:






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

Benzamide, N-butyl-3-chloro-N-[2-[[3-(1,1-dimethylethyl)-1-phenyl-1H-pyrazol-5-yl]amino]-2-oxoethyl]- [ACD/Index Name]
N-Butyl-3-chlor-N-(2-{[3-(2-methyl-2-propanyl)-1-phenyl-1H-pyrazol-5-yl]amino}-2-oxoethyl)benzamid [German] [ACD/IUPAC Name]
N-Butyl-3-chloro-N-(2-{[3-(2-methyl-2-propanyl)-1-phenyl-1H-pyrazol-5-yl]amino}-2-oxoethyl)benzamide [ACD/IUPAC Name]
N-Butyl-3-chloro-N-(2-{[3-(2-méthyl-2-propanyl)-1-phényl-1H-pyrazol-5-yl]amino}-2-oxoéthyl)benzamide [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 659.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.1±3.0 kJ/mol
Flash Point: 352.7±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 134.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 5.32
ACD/BCF (pH 5.5): 6448.12
ACD/KOC (pH 5.5): 18551.45
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 6448.38
ACD/KOC (pH 7.4): 18552.20
Polar Surface Area: 67 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 42.5±7.0 dyne/cm
Molar Volume: 402.0±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.49E-015  (Modified Grain method)
    Subcooled liquid VP: 4.95E-012 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):  0.08345
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.041379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.515E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -13.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8157
   Biowin2 (Non-Linear Model)     :   0.8407
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9603  (months      )
   Biowin4 (Primary Survey Model) :   3.5400  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0687
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3043
 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):  6.6E-010 Pa (4.95E-012 mm Hg)
  Log Koa (Koawin est  ): 18.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E+003 
       Octanol/air (Koa) model:  1.35E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.8132 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.155E+004
      Log Koc:  4.962 

 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 = 3.036 (BCF = 1087)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.017E+012  hours   (1.674E+011 days)
    Half-Life from Model Lake : 4.382E+013  hours   (1.826E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.000454        1.14         1000       
   Water     6.76            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  14.8            1.3e+004     0          
     Persistence Time: 3.31e+003 hr




                    

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