ChemSpider 2D Image | 1-[(2S)-4-(2-Fluorobenzyl)-2-isopropyl-1-piperazinyl]-3-(5-methyl-1H-pyrazol-1-yl)-1-propanone | C21H29FN4O

1-[(2S)-4-(2-Fluorobenzyl)-2-isopropyl-1-piperazinyl]-3-(5-methyl-1H-pyrazol-1-yl)-1-propanone

  • Molecular FormulaC21H29FN4O
  • Average mass372.480 Da
  • Monoisotopic mass372.232544 Da
  • ChemSpider ID17605043

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-[(2S)-4-(2-Fluorbenzyl)-2-isopropyl-1-piperazinyl]-3-(5-methyl-1H-pyrazol-1-yl)-1-propanon [German] [ACD/IUPAC Name]
1-[(2S)-4-(2-Fluorobenzyl)-2-isopropyl-1-piperazinyl]-3-(5-methyl-1H-pyrazol-1-yl)-1-propanone [ACD/IUPAC Name]
1-[(2S)-4-(2-Fluorobenzyl)-2-isopropyl-1-pipérazinyl]-3-(5-méthyl-1H-pyrazol-1-yl)-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[(2S)-4-[(2-fluorophenyl)methyl]-2-(1-methylethyl)-1-piperazinyl]-3-(5-methyl-1H-pyrazol-1-yl)- [ACD/Index Name]
1-[(2S)-4-[(2-FLUOROPHENYL)METHYL]-2-(PROPAN-2-YL)PIPERAZIN-1-YL]-3-(5-METHYL-1H-PYRAZOL-1-YL)PROPAN-1-ONE
1-[(2S)-4-[(2-FLUOROPHENYL)METHYL]-2-ISOPROPYLPIPERAZIN-1-YL]-3-(5-METHYLPYRAZOL-1-YL)PROPAN-1-ONE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 510.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 262.8±30.1 °C
Index of Refraction: 1.583
Molar Refractivity: 106.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 136.44
ACD/KOC (pH 5.5): 1065.92
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 190.88
ACD/KOC (pH 7.4): 1491.27
Polar Surface Area: 41 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 40.5±7.0 dyne/cm
Molar Volume: 319.7±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-009  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  9.303
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  277.17 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.238E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -12.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1802
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5852  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1727  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1812
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3519
 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):  2.11E-005 Pa (1.58E-007 mm Hg)
  Log Koa (Koawin est  ): 15.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  1.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.837 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.1161 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.298E+005
      Log Koc:  5.113 

 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 = 1.722 (BCF = 52.78)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.093E+011  hours   (8.719E+009 days)
    Half-Life from Model Lake : 2.283E+012  hours   (9.512E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       8.94e-008       1.11         1000       
   Water     6               4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  0.25            3.89e+004    0          
     Persistence Time: 6.9e+003 hr

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