ChemSpider 2D Image | {4-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl}(2-methoxyphenyl)methanone | C23H25N5O4

{4-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl}(2-methoxyphenyl)methanone

  • Molecular FormulaC23H25N5O4
  • Average mass435.476 Da
  • Monoisotopic mass435.190643 Da
  • ChemSpider ID2264418

More details:

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

{4-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl}(2-methoxyphenyl)methanon [German] [ACD/IUPAC Name]
{4-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl}(2-methoxyphenyl)methanone [ACD/IUPAC Name]
{4-[3-(3,5-Diméthyl-1H-pyrazol-1-yl)-4-nitrophényl]-1-pipérazinyl}(2-méthoxyphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-1-piperazinyl](2-methoxyphenyl)- [ACD/Index Name]
{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl}(2-methoxyphenyl)methanone
{4-[3-(3,5-Dimethyl-pyrazol-1-yl)-4-nitro-phenyl]-piperazin-1-yl}-(2-methoxy-phenyl)-methanone
1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-4-nitrophenyl]-4-(2-methoxybenzoyl)piperazine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 665.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 356.4±31.5 °C
Index of Refraction: 1.647
Molar Refractivity: 120.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 313.70
ACD/KOC (pH 5.5): 2131.06
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 313.73
ACD/KOC (pH 7.4): 2131.29
Polar Surface Area: 96 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 52.3±7.0 dyne/cm
Molar Volume: 332.1±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86E-013  (Modified Grain method)
    Subcooled liquid VP: 9.79E-011 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):  1.213
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72423 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.351E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -18.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4813
   Biowin2 (Non-Linear Model)     :   0.1403
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5504  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9685  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3060
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9093
 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):  1.31E-008 Pa (9.79E-011 mm Hg)
  Log Koa (Koawin est  ): 21.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  230 
       Octanol/air (Koa) model:  2.17E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.8900 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.520 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.23E+004
      Log Koc:  4.090 

 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 = 1.816 (BCF = 65.52)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.377E+017  hours   (9.904E+015 days)
    Half-Life from Model Lake : 2.593E+018  hours   (1.08E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       1.56e-010       1.04         1000       
   Water     5.49            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  0.316           3.89e+004    0          
     Persistence Time: 7.17e+003 hr

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