ChemSpider 2D Image | 1-{4-[(4-isopropylphenoxy)methyl]benzoyl}-4-pyridin-2-ylpiperazine | C26H29N3O2

1-{4-[(4-isopropylphenoxy)methyl]benzoyl}-4-pyridin-2-ylpiperazine

  • Molecular FormulaC26H29N3O2
  • Average mass415.527 Da
  • Monoisotopic mass415.225983 Da
  • ChemSpider ID2489572

More details:






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

{4-[(4-Isopropylphenoxy)methyl]phenyl}[4-(2-pyridinyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
{4-[(4-Isopropylphenoxy)methyl]phenyl}[4-(2-pyridinyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
{4-[(4-Isopropylphénoxy)méthyl]phényl}[4-(2-pyridinyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
{4-[(4-Isopropylphenoxy)methyl]phenyl}[4-(pyridin-2-yl)piperazin-1-yl]methanone
1-{4-[(4-isopropylphenoxy)methyl]benzoyl}-4-pyridin-2-ylpiperazine
Methanone, [4-[[4-(1-methylethyl)phenoxy]methyl]phenyl][4-(2-pyridinyl)-1-piperazinyl]- [ACD/Index Name]
(4-{[4-(propan-2-yl)phenoxy]methyl}phenyl)[4-(pyridin-2-yl)piperazin-1-yl]methanone
[4-(4-Isopropyl-phenoxymethyl)-phenyl]-(4-pyridin-2-yl-piperazin-1-yl)-methanone
1-(4-{[4-(PROPAN-2-YL)PHENOXY]METHYL}BENZOYL)-4-(PYRIDIN-2-YL)PIPERAZINE
1-[4-(4-ISOPROPYLPHENOXYMETHYL)BENZOYL]-4-(PYRIDIN-2-YL)PIPERAZINE

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

MLS000043388 [DBID]
SMR000020205 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 612.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 324.2±31.5 °C
Index of Refraction: 1.604
Molar Refractivity: 123.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 2.10
ACD/KOC (pH 5.5): 12.52
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 40.45
ACD/KOC (pH 7.4): 241.27
Polar Surface Area: 46 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 357.8±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.96E-012  (Modified Grain method)
    Subcooled liquid VP: 1.79E-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):  0.0993
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7245 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.83E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.484E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -14.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5866
   Biowin2 (Non-Linear Model)     :   0.2251
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6247  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1555  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2077
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8606
 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):  2.39E-007 Pa (1.79E-009 mm Hg)
  Log Koa (Koawin est  ): 19.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.6 
       Octanol/air (Koa) model:  9.38E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.8643 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.147 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    :  3.42E+005
      Log Koc:  5.534 

 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 = 3.260 (BCF = 1822)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.352E+013  hours   (5.632E+011 days)
    Half-Life from Model Lake : 1.475E+014  hours   (6.144E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       9.41e-008       2.29         1000       
   Water     2.65            4.32e+003    1000       
   Soil      79.8            8.64e+003    1000       
   Sediment  17.5            3.89e+004    0          
     Persistence Time: 9.86e+003 hr




                    

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