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ChemSpider 2D Image | 2-{4-[5-(4-Methoxyphenyl)-2-pyrimidinyl]-1-piperazinyl}ethanol | C17H22N4O2

2-{4-[5-(4-Methoxyphenyl)-2-pyrimidinyl]-1-piperazinyl}ethanol

  • Molecular FormulaC17H22N4O2
  • Average mass314.382 Da
  • Monoisotopic mass314.174286 Da
  • ChemSpider ID3378241

More details:






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

1-Piperazineethanol, 4-[5-(4-methoxyphenyl)-2-pyrimidinyl]- [ACD/Index Name]
2-{4-[5-(4-Methoxyphenyl)-2-pyrimidinyl]-1-piperazinyl}ethanol [ACD/IUPAC Name]
2-{4-[5-(4-Methoxyphenyl)-2-pyrimidinyl]-1-piperazinyl}ethanol [German] [ACD/IUPAC Name]
2-{4-[5-(4-Méthoxyphényl)-2-pyrimidinyl]-1-pipérazinyl}éthanol [French] [ACD/IUPAC Name]
2-{4-[5-(4-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl}ethanol

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 540.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 280.7±32.9 °C
Index of Refraction: 1.585
Molar Refractivity: 88.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.37
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 11.99
ACD/KOC (pH 7.4): 182.57
Polar Surface Area: 62 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 263.6±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-011  (Modified Grain method)
    Subcooled liquid VP: 1.75E-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):  6182
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.780E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -12.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4780
   Biowin2 (Non-Linear Model)     :   0.0734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0967  (months      )
   Biowin4 (Primary Survey Model) :   3.0247  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1910
   Biowin6 (MITI Non-Linear Model):   0.0337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0831
 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):  2.33E-007 Pa (1.75E-009 mm Hg)
  Log Koa (Koawin est  ): 13.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.9 
       Octanol/air (Koa) model:  15.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.4277 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.914 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  127.2
      Log Koc:  2.104 

 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 = -0.249 (BCF = 0.5642)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.887E+010  hours   (4.12E+009 days)
    Half-Life from Model Lake : 1.079E+012  hours   (4.494E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       6.55e-005       1.83         1000       
   Water     36.1            1.44e+003    1000       
   Soil      63.8            2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.45e+003 hr




                    

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