ChemSpider 2D Image | 3-(4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl)-N-(5-chloro-2-methoxyphenyl)propanamide | C15H17Cl2N3O2

3-(4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl)-N-(5-chloro-2-methoxyphenyl)propanamide

  • Molecular FormulaC15H17Cl2N3O2
  • Average mass342.220 Da
  • Monoisotopic mass341.069794 Da
  • ChemSpider ID7015710

More details:

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

1H-Pyrazole-1-propanamide, 4-chloro-N-(5-chloro-2-methoxyphenyl)-3,5-dimethyl- [ACD/Index Name]
3-(4-Chlor-3,5-dimethyl-1H-pyrazol-1-yl)-N-(5-chlor-2-methoxyphenyl)propanamid [German] [ACD/IUPAC Name]
3-(4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl)-N-(5-chloro-2-methoxyphenyl)propanamide [ACD/IUPAC Name]
3-(4-Chloro-3,5-diméthyl-1H-pyrazol-1-yl)-N-(5-chloro-2-méthoxyphényl)propanamide [French] [ACD/IUPAC Name]
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(5-chloro-2-methoxyphenyl)propanamide
890597-02-1 [RN]
N-(5-chloro-2-methoxyphenyl)-3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propanamide

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

ZINC07616179 [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: 505.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 259.3±30.1 °C
Index of Refraction: 1.596
Molar Refractivity: 87.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1024.52
ACD/KOC (pH 5.5): 4971.94
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1024.56
ACD/KOC (pH 7.4): 4972.14
Polar Surface Area: 56 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 42.8±7.0 dyne/cm
Molar Volume: 257.1±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.88E-010  (Modified Grain method)
    Subcooled liquid VP: 7.77E-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):  11.23
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.962E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -10.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6712
   Biowin2 (Non-Linear Model)     :   0.5528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7677  (months      )
   Biowin4 (Primary Survey Model) :   3.1688  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2350
   Biowin6 (MITI Non-Linear Model):   0.0234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4157
 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):  1.04E-005 Pa (7.77E-008 mm Hg)
  Log Koa (Koawin est  ): 14.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.29 
       Octanol/air (Koa) model:  32.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.913 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.1613 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  925.8
      Log Koc:  2.967 

 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 = 1.814 (BCF = 65.21)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.121E+009  hours   (1.301E+008 days)
    Half-Life from Model Lake : 3.405E+010  hours   (1.419E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       2.79e-005       5.22         1000       
   Water     9.72            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.469           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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