ChemSpider 2D Image | N-[(5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-N-(4-chlorophenyl)propanamide | C20H19Cl2N3O

N-[(5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-N-(4-chlorophenyl)propanamide

  • Molecular FormulaC20H19Cl2N3O
  • Average mass388.290 Da
  • Monoisotopic mass387.090515 Da
  • ChemSpider ID957335

More details:

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

N-(5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-ylmethyl)-N-(4-chloro-phenyl)-propionamide
N-[(5-Chlor-3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-N-(4-chlorphenyl)propanamid [German] [ACD/IUPAC Name]
N-[(5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-N-(4-chlorophenyl)propanamide [ACD/IUPAC Name]
N-[(5-Chloro-3-méthyl-1-phényl-1H-pyrazol-4-yl)méthyl]-N-(4-chlorophényl)propanamide [French] [ACD/IUPAC Name]
Propanamide, N-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-N-(4-chlorophenyl)- [ACD/Index Name]
488115-19-1 [RN]
MFCD02049238
N-[(5-CHLORO-3-METHYL-1-PHENYLPYRAZOL-4-YL)METHYL]-N-(4-CHLOROPHENYL)PROPANAMIDE
N-[(5-chloro-3-methyl-1-phenyl-pyrazol-4-yl)methyl]-N-(4-chlorophenyl)propionamide

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

BAS 01516977 [DBID]
MLS000564575 [DBID]
SMR000176966 [DBID]
ZINC00863036 [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: 547.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 285.1±30.1 °C
Index of Refraction: 1.613
Molar Refractivity: 107.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4369.25
ACD/KOC (pH 5.5): 14040.95
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4369.25
ACD/KOC (pH 7.4): 14040.97
Polar Surface Area: 38 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 44.4±7.0 dyne/cm
Molar Volume: 309.4±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-010  (Modified Grain method)
    Subcooled liquid VP: 1.61E-008 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):  0.2927
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12952 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.531E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -12.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5908
   Biowin2 (Non-Linear Model)     :   0.1871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8208  (months      )
   Biowin4 (Primary Survey Model) :   3.0986  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1945
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6097
 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):  2.15E-006 Pa (1.61E-008 mm Hg)
  Log Koa (Koawin est  ): 16.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4 
       Octanol/air (Koa) model:  1.81E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.3173 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.713 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.947E+004
      Log Koc:  4.596 

 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 = 2.989 (BCF = 976)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.628E+010  hours   (2.345E+009 days)
    Half-Life from Model Lake : 6.139E+011  hours   (2.558E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       6.77e-006       5.42         1000       
   Water     6.9             1.44e+003    1000       
   Soil      79.9            2.88e+003    1000       
   Sediment  13.2            1.3e+004     0          
     Persistence Time: 3.29e+003 hr

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