ChemSpider 2D Image | N-(3-Chloro-2-methylphenyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)-4-oxobutanamide | C16H18ClN3O2

N-(3-Chloro-2-methylphenyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)-4-oxobutanamide

  • Molecular FormulaC16H18ClN3O2
  • Average mass319.786 Da
  • Monoisotopic mass319.108765 Da
  • ChemSpider ID727173

More details:

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

1H-Pyrazole-1-butanamide, N-(3-chloro-2-methylphenyl)-3,5-dimethyl-γ-oxo- [ACD/Index Name]
N-(3-Chlor-2-methylphenyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)-4-oxobutanamid [German] [ACD/IUPAC Name]
N-(3-Chloro-2-methylphenyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)-4-oxobutanamide [ACD/IUPAC Name]
N-(3-Chloro-2-méthylphényl)-4-(3,5-diméthyl-1H-pyrazol-1-yl)-4-oxobutanamide [French] [ACD/IUPAC Name]
1H-pyrazole-1-butanamide, N-(3-chloro-2-methylphenyl)-3,5-dimethyl-g-oxo-
329228-27-5 [RN]
4-(3,5-dimethylpyrazolyl)-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
FRTIWBWUAWBCCT-UHFFFAOYSA-N
MFCD02105239
N-(3-chloro-2-methylphenyl)-4-(3,5-dimethylpyrazol-1-yl)-4-oxobutanamide
More...

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

AN-329/14723111 [DBID]
BAS 02285349 [DBID]
BIM-0015659.P001 [DBID]
CBMicro_015546 [DBID]
ZINC00357482 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.599
    Molar Refractivity: 87.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 188.45
    ACD/KOC (pH 5.5): 1479.78
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 188.46
    ACD/KOC (pH 7.4): 1479.80
    Polar Surface Area: 64 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 43.5±7.0 dyne/cm
    Molar Volume: 254.6±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.7E-010  (Modified Grain method)
    Subcooled liquid VP: 6.34E-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):  33.22
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  186.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.753E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -11.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7870
   Biowin2 (Non-Linear Model)     :   0.7057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0071  (months      )
   Biowin4 (Primary Survey Model) :   3.2209  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1496
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5791
 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):  8.45E-006 Pa (6.34E-008 mm Hg)
  Log Koa (Koawin est  ): 13.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.355 
       Octanol/air (Koa) model:  24.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.8719 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  245.1
      Log Koc:  2.389 

 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 = 1.510 (BCF = 32.38)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.69E+009  hours   (2.371E+008 days)
    Half-Life from Model Lake : 6.208E+010  hours   (2.586E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       1.92e-005       1.25         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.212           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement