ChemSpider 2D Image | 1-[4-(PYRIDINE-3-CARBONYL)PHENYL]PIPERAZINE | C16H17N3O

1-[4-(PYRIDINE-3-CARBONYL)PHENYL]PIPERAZINE

  • Molecular FormulaC16H17N3O
  • Average mass267.326 Da
  • Monoisotopic mass267.137177 Da
  • ChemSpider ID1243370

More details:

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

[4-(1-Piperazinyl)phenyl](3-pyridinyl)methanon [German] [ACD/IUPAC Name]
[4-(1-Piperazinyl)phenyl](3-pyridinyl)methanone [ACD/IUPAC Name]
[4-(1-Pipérazinyl)phényl](3-pyridinyl)méthanone [French] [ACD/IUPAC Name]
[4-(piperazin-1-yl)phenyl](pyridin-3-yl)methanone
1-[4-(PYRIDINE-3-CARBONYL)PHENYL]PIPERAZINE
725699-64-9 [RN]
Methanone, [4-(1-piperazinyl)phenyl]-3-pyridinyl- [ACD/Index Name]
(4-(Piperazin-1-yl)phenyl)(pyridin-3-yl)methanone
(4-piperazin-1-ylphenyl)-pyridin-3-ylmethanone
(4-Piperazin-1-yl-phenyl)-pyridin-3-yl-methanone
More...

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

A3735/0158314 [DBID]
MLS000100229 [DBID]
SDCCGMLS-0027743.P002 [DBID]
SMR000082209 [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: 481.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 245.0±25.9 °C
Index of Refraction: 1.594
Molar Refractivity: 77.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): -1.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.99
Polar Surface Area: 45 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 229.1±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-007  (Modified Grain method)
    Subcooled liquid VP: 4.97E-006 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):  9897
       log Kow used: 1.51 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.580E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -12.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4211
   Biowin2 (Non-Linear Model)     :   0.0181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1414  (months      )
   Biowin4 (Primary Survey Model) :   3.1764  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0942
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0558
 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):  0.000663 Pa (4.97E-006 mm Hg)
  Log Koa (Koawin est  ): 14.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00453 
       Octanol/air (Koa) model:  36.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.141 
       Mackay model           :  0.266 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.6714 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2167
      Log Koc:  3.336 

 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 = -0.377 (BCF = 0.4193)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.793E+011  hours   (7.469E+009 days)
    Half-Life from Model Lake : 1.956E+012  hours   (8.148E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       5.88e-008       1.07         1000       
   Water     34.4            1.44e+003    1000       
   Soil      65.5            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.5e+003 hr

Click to predict properties on the Chemicalize site


Advertisement