ChemSpider 2D Image | 3-(4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(2-furoyl)-1-piperazinyl]-2-methyl-1-propanone | C18H23BrN4O3

3-(4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(2-furoyl)-1-piperazinyl]-2-methyl-1-propanone

  • Molecular FormulaC18H23BrN4O3
  • Average mass423.304 Da
  • Monoisotopic mass422.095337 Da
  • ChemSpider ID3960554

More details:

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

1-Propanone, 3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(2-furanylcarbonyl)-1-piperazinyl]-2-methyl- [ACD/Index Name]
3-(4-Brom-3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(2-furoyl)-1-piperazinyl]-2-methyl-1-propanon [German] [ACD/IUPAC Name]
3-(4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(2-furoyl)-1-piperazinyl]-2-methyl-1-propanone [ACD/IUPAC Name]
3-(4-Bromo-3,5-diméthyl-1H-pyrazol-1-yl)-1-[4-(2-furoyl)-1-pipérazinyl]-2-méthyl-1-propanone [French] [ACD/IUPAC Name]
3-(4-Bromo-3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(2-furoyl)piperazin-1-yl]-2-methylpropan-1-one
1-[3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropanoyl]-4-(2-furoyl)piperazine
3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(furan-2-ylcarbonyl)piperazin-1-yl]-2-methylpropan-1-one
3-(4-Bromo-3,5-dimethyl-pyrazol-1-yl)-1-[4-(furan-2-carbonyl)-piperazin-1-yl]-2-methyl-propan-1-one
3-(4-bromo-3,5-dimethylpyrazolyl)-1-[4-(2-furylcarbonyl)piperazinyl]-2-methylpropan-1-one

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

Density: 1.5±0.1 g/cm3
Boiling Point: 587.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 309.0±30.1 °C
Index of Refraction: 1.642
Molar Refractivity: 102.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.12
ACD/KOC (pH 5.5): 435.46
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.12
ACD/KOC (pH 7.4): 435.48
Polar Surface Area: 72 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 50.3±7.0 dyne/cm
Molar Volume: 284.9±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9E-011  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  98.42
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1261.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.093E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -12.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9653
   Biowin2 (Non-Linear Model)     :   0.8649
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8696  (months      )
   Biowin4 (Primary Survey Model) :   3.3573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0585
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0290
 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):  1.45E-006 Pa (1.09E-008 mm Hg)
  Log Koa (Koawin est  ): 14.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06 
       Octanol/air (Koa) model:  34.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.9947 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.003 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5408
      Log Koc:  3.733 

 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 = 0.515 (BCF = 3.276)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.82E+011  hours   (7.582E+009 days)
    Half-Life from Model Lake : 1.985E+012  hours   (8.271E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       6.96e-006       2.01         1000       
   Water     32.8            1.44e+003    1000       
   Soil      67.1            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.54e+003 hr

Click to predict properties on the Chemicalize site


Advertisement