ChemSpider 2D Image | 2-Hydroxy-1-[4-(4-{[4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-2-pyrimidinyl]amino}phenyl)-1-piperazinyl]ethanone | C23H29N7O2

2-Hydroxy-1-[4-(4-{[4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-2-pyrimidinyl]amino}phenyl)-1-piperazinyl]ethanone

  • Molecular FormulaC23H29N7O2
  • Average mass435.522 Da
  • Monoisotopic mass435.238281 Da
  • ChemSpider ID9445509

More details:

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

2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol
2-Hydroxy-1-[4-(4-{[4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-2-pyrimidinyl]amino}phenyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
2-Hydroxy-1-[4-(4-{[4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-2-pyrimidinyl]amino}phenyl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
2-Hydroxy-1-[4-(4-{[4-(1-isopropyl-2-méthyl-1H-imidazol-5-yl)-2-pyrimidinyl]amino}phényl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-hydroxy-1-[4-[4-[[4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]-2-pyrimidinyl]amino]phenyl]-1-piperazinyl]- [ACD/Index Name]
2-hydroxy-1-[4-(4-{[4-(3-isopropyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino}phenyl)piperazin-1-yl]ethanone
2-hydroxy-1-{4-[4-({4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}ethan-1-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL477786/
IM9

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

Density: 1.3±0.1 g/cm3
Boiling Point: 749.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.7±3.0 kJ/mol
Flash Point: 407.3±35.7 °C
Index of Refraction: 1.668
Molar Refractivity: 123.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.22
ACD/KOC (pH 5.5): 131.00
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.85
ACD/KOC (pH 7.4): 178.74
Polar Surface Area: 99 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 331.6±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-018  (Modified Grain method)
    Subcooled liquid VP: 1.04E-015 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):  11.02
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13715 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.032E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -15.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5247
   Biowin2 (Non-Linear Model)     :   0.0512
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8779  (months      )
   Biowin4 (Primary Survey Model) :   3.0893  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3609
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7705
 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):  1.39E-013 Pa (1.04E-015 mm Hg)
  Log Koa (Koawin est  ): 18.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+007 
       Octanol/air (Koa) model:  5.02E+005 
   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 = 250.7907 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.512 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    :  2031
      Log Koc:  3.308 

 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 = 0.654 (BCF = 4.503)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.567E+014  hours   (1.07E+013 days)
    Half-Life from Model Lake :   2.8E+015  hours   (1.167E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.0195          1.02         1000       
   Water     16.8            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  0.175           1.3e+004     0          
     Persistence Time: 1.72e+003 hr

Click to predict properties on the Chemicalize site


Advertisement