ChemSpider 2D Image | Methyl 2-[({4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}carbonyl)amino]benzoate | C20H27N5O3

Methyl 2-[({4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}carbonyl)amino]benzoate

  • Molecular FormulaC20H27N5O3
  • Average mass385.460 Da
  • Monoisotopic mass385.211395 Da
  • ChemSpider ID1648207

More details:

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

2-[({4-[(1-Éthyl-5-méthyl-1H-pyrazol-4-yl)méthyl]-1-pipérazinyl}carbonyl)amino]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[[4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl]carbonyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-[({4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}carbonyl)amino]benzoate [ACD/IUPAC Name]
Methyl-2-[({4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}carbonyl)amino]benzoat [German] [ACD/IUPAC Name]
2-[[4-[(1-ethyl-5-methyl-pyrazol-4-yl)methyl]piperazine-1-carbonyl]amino]benzoic acid methyl ester

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

MLS000097106 [DBID]
SMR000076600 [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: 587.5±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: 309.1±30.1 °C
Index of Refraction: 1.613
Molar Refractivity: 107.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 12.53
ACD/KOC (pH 5.5): 154.23
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.76
ACD/KOC (pH 7.4): 464.73
Polar Surface Area: 80 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 309.1±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-011  (Modified Grain method)
    Subcooled liquid VP: 3.18E-009 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):  7.533
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  122.17 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.347E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -15.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5876
   Biowin2 (Non-Linear Model)     :   0.4922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1579  (months      )
   Biowin4 (Primary Survey Model) :   3.1640  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0197
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5364
 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):  4.24E-007 Pa (3.18E-009 mm Hg)
  Log Koa (Koawin est  ): 19.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08 
       Octanol/air (Koa) model:  2.77E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.2930 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1669
      Log Koc:  3.223 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.733 (BCF = 54.12)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.661E+014  hours   (1.525E+013 days)
    Half-Life from Model Lake : 3.994E+015  hours   (1.664E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       6.65e-009       1.11         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.37            1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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