ChemSpider 2D Image | [1-(2-Chlorophenyl)-3,5-dipropyl-1H-pyrazol-4-yl](1-piperidinyl)methanone | C21H28ClN3O

[1-(2-Chlorophenyl)-3,5-dipropyl-1H-pyrazol-4-yl](1-piperidinyl)methanone

  • Molecular FormulaC21H28ClN3O
  • Average mass373.919 Da
  • Monoisotopic mass373.192078 Da
  • ChemSpider ID6380074

More details:

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

[1-(2-Chlorophenyl)-3,5-dipropyl-1H-pyrazol-4-yl](1-piperidinyl)methanone [ACD/IUPAC Name]
[1-(2-Chlorophényl)-3,5-dipropyl-1H-pyrazol-4-yl](1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
[1-(2-Chlorphenyl)-3,5-dipropyl-1H-pyrazol-4-yl](1-piperidinyl)methanon [German] [ACD/IUPAC Name]
Methanone, [1-(2-chlorophenyl)-3,5-dipropyl-1H-pyrazol-4-yl]-1-piperidinyl- [ACD/Index Name]

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

ZINC06770504 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 540.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.7±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 107.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.75
ACD/LogD (pH 5.5): 5.36
ACD/BCF (pH 5.5): 6951.43
ACD/KOC (pH 5.5): 19577.06
ACD/LogD (pH 7.4): 5.36
ACD/BCF (pH 7.4): 6951.45
ACD/KOC (pH 7.4): 19577.13
Polar Surface Area: 38 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 42.7±7.0 dyne/cm
Molar Volume: 316.2±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-010  (Modified Grain method)
    Subcooled liquid VP: 3.68E-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):  0.06999
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11718 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.791E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -11.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7066
   Biowin2 (Non-Linear Model)     :   0.3844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9623  (months      )
   Biowin4 (Primary Survey Model) :   3.2113  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1477
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4666
 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):  4.91E-006 Pa (3.68E-008 mm Hg)
  Log Koa (Koawin est  ): 17.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.611 
       Octanol/air (Koa) model:  3.26E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.5783 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.829E+004
      Log Koc:  4.946 

 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 = 3.629 (BCF = 4258)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  7.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.472E+010  hours   (6.134E+008 days)
    Half-Life from Model Lake : 1.606E+011  hours   (6.692E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       7.97e-006       3.64         1000       
   Water     3.58            1.44e+003    1000       
   Soil      58.1            2.88e+003    1000       
   Sediment  38.3            1.3e+004     0          
     Persistence Time: 4.53e+003 hr

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