ChemSpider 2D Image | [1-(2-Chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl][4-(2,3-dimethylphenyl)-1-piperazinyl]methanone | C25H29ClN4O

[1-(2-Chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl][4-(2,3-dimethylphenyl)-1-piperazinyl]methanone

  • Molecular FormulaC25H29ClN4O
  • Average mass436.977 Da
  • Monoisotopic mass436.203003 Da
  • ChemSpider ID1890884

More details:

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

[1-(2-Chlorbenzyl)-3,5-dimethyl-1H-pyrazol-4-yl][4-(2,3-dimethylphenyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
[1-(2-Chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl][4-(2,3-dimethylphenyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
[1-(2-Chlorobenzyl)-3,5-diméthyl-1H-pyrazol-4-yl][4-(2,3-diméthylphényl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
[1-[(2-Chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-yl][4-(2,3-dimethylphenyl)-1-piperazinyl]methanone
956734-91-1 [RN]
Methanone, [1-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-yl][4-(2,3-dimethylphenyl)-1-piperazinyl]- [ACD/Index Name]
[1-(2-chlorobenzyl)-3,5-dimethyl-pyrazol-4-yl]-[4-(2,3-dimethylphenyl)piperazino]methanone

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

MLS000567384 [DBID]
SMR000154141 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 647.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.5±3.0 kJ/mol
Flash Point: 345.6±31.5 °C
Index of Refraction: 1.623
Molar Refractivity: 127.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1603.19
ACD/KOC (pH 5.5): 6837.62
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1613.76
ACD/KOC (pH 7.4): 6882.70
Polar Surface Area: 41 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 43.5±7.0 dyne/cm
Molar Volume: 360.9±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-012  (Modified Grain method)
    Subcooled liquid VP: 6.98E-010 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):  0.02973
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.092E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -12.414  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5807
   Biowin2 (Non-Linear Model)     :   0.0805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4185  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6952  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2934
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8514
 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):  9.31E-008 Pa (6.98E-010 mm Hg)
  Log Koa (Koawin est  ): 18.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.2 
       Octanol/air (Koa) model:  2.54E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.2664 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.519 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.223E+005
      Log Koc:  5.088 

 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 = 3.612 (BCF = 4090)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  9.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.298E+011  hours   (5.408E+009 days)
    Half-Life from Model Lake : 1.416E+012  hours   (5.899E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       2.29e-005       1.04         1000       
   Water     1.79            4.32e+003    1000       
   Soil      68.4            8.64e+003    1000       
   Sediment  29.8            3.89e+004    0          
     Persistence Time: 1.15e+004 hr

Click to predict properties on the Chemicalize site


Advertisement