ChemSpider 2D Image | N-(5-Chloro-2-methylphenyl)-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanamide | C16H20ClN3O

N-(5-Chloro-2-methylphenyl)-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanamide

  • Molecular FormulaC16H20ClN3O
  • Average mass305.802 Da
  • Monoisotopic mass305.129486 Da
  • ChemSpider ID13134745

More details:

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

1H-Pyrazole-1-propanamide, N-(5-chloro-2-methylphenyl)-3,4,5-trimethyl- [ACD/Index Name]
N-(5-Chlor-2-methylphenyl)-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-methylphenyl)-3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanamide [ACD/IUPAC Name]
N-(5-Chloro-2-méthylphényl)-3-(3,4,5-triméthyl-1H-pyrazol-1-yl)propanamide [French] [ACD/IUPAC Name]
957507-03-8 [RN]
AGN-PC-00R7NJ
AKOS024482148
AP-124/43383328
F3316-0027
MCULE-2621806943
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 489.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.6±3.0 kJ/mol
    Flash Point: 249.9±28.7 °C
    Index of Refraction: 1.585
    Molar Refractivity: 86.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 4.30
    ACD/BCF (pH 5.5): 1082.20
    ACD/KOC (pH 5.5): 5155.48
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 1093.41
    ACD/KOC (pH 7.4): 5208.88
    Polar Surface Area: 47 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 38.9±7.0 dyne/cm
    Molar Volume: 256.5±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.8E-009  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  8.939
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3173 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.711E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -9.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8484
   Biowin2 (Non-Linear Model)     :   0.8389
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9632  (months      )
   Biowin4 (Primary Survey Model) :   3.1725  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2245
   Biowin6 (MITI Non-Linear Model):   0.0396
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8555
 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):  3.12E-005 Pa (2.34E-007 mm Hg)
  Log Koa (Koawin est  ): 13.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0962 
       Octanol/air (Koa) model:  2.66 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.776 
       Mackay model           :  0.885 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.7555 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.831 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2106
      Log Koc:  3.324 

 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 = 2.099 (BCF = 125.5)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.063E+008  hours   (4.43E+006 days)
    Half-Life from Model Lake :  1.16E+009  hours   (4.833E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.000271        4.96         1000       
   Water     8.99            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.07            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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