ChemSpider 2D Image | 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-PIPERAZIN-1-YL-1H-PYRAZOLE-3-CARBOXAMIDE | C16H20ClN5O3

5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-PIPERAZIN-1-YL-1H-PYRAZOLE-3-CARBOXAMIDE

  • Molecular FormulaC16H20ClN5O3
  • Average mass365.815 Da
  • Monoisotopic mass365.125458 Da
  • ChemSpider ID20136270

More details:

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

1H-Pyrazole-3-carboxamide, 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(1-piperazinyl)- [ACD/Index Name]
1H-pyrazole-5-carboxamide, 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(1-piperazinyl)-
5-(5-Chlor-2,4-dihydroxyphenyl)-N-ethyl-4-(1-piperazinyl)-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
5-(5-Chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(1-piperazinyl)-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
5-(5-Chloro-2,4-dihydroxyphényl)-N-éthyl-4-(1-pipérazinyl)-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-PIPERAZIN-1-YL-1H-PYRAZOLE-3-CARBOXAMIDE
2E1
3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(piperazin-1-yl)-1H-pyrazole-5-carboxamide
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(piperazin-1-yl)-1H-pyrazole-3-carboxamide
CHEMBL207701

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

Density: 1.4±0.1 g/cm3
Boiling Point: 670.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.1±3.0 kJ/mol
Flash Point: 359.3±31.5 °C
Index of Refraction: 1.641
Molar Refractivity: 93.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -1.16
ACD/LogD (pH 5.5): -2.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.24
Polar Surface Area: 114 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 64.5±3.0 dyne/cm
Molar Volume: 260.2±3.0 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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-017  (Modified Grain method)
    Subcooled liquid VP: 3.43E-014 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):  1197
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.196E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -24.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7813
   Biowin2 (Non-Linear Model)     :   0.3087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0123  (months      )
   Biowin4 (Primary Survey Model) :   3.1947  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0213
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5947
 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):  4.57E-012 Pa (3.43E-014 mm Hg)
  Log Koa (Koawin est  ): 26.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56E+005 
       Octanol/air (Koa) model:  2.63E+013 
   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 = 270.3302 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.488 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2843
      Log Koc:  3.454 

 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 = 0.380 (BCF = 2.399)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.954E+023  hours   (8.143E+021 days)
    Half-Life from Model Lake : 2.132E+024  hours   (8.883E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       2.8e-012        0.95         1000       
   Water     36.7            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.44e+003 hr

Click to predict properties on the Chemicalize site


Advertisement