ChemSpider 2D Image | 1,7,7-Trimethyl-4-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}bicyclo[2.2.1]heptan-2-one | C19H26N4O2

1,7,7-Trimethyl-4-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}bicyclo[2.2.1]heptan-2-one

  • Molecular FormulaC19H26N4O2
  • Average mass342.435 Da
  • Monoisotopic mass342.205566 Da
  • ChemSpider ID2218468

More details:

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

1,7,7-Trimethyl-4-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}bicyclo[2.2.1]heptan-2-on [German] [ACD/IUPAC Name]
1,7,7-Trimethyl-4-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}bicyclo[2.2.1]heptan-2-one [ACD/IUPAC Name]
1,7,7-Triméthyl-4-{[4-(2-pyrimidinyl)-1-pipérazinyl]carbonyl}bicyclo[2.2.1]heptan-2-one [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-4-[[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl]- [ACD/Index Name]
(1S,4R)-1,7,7-trimethyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
1,7,7-trimethyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
1,7,7-trimethyl-4-[(4-pyrimidin-2-ylpiperazinyl)carbonyl]bicyclo[2.2.1]heptan-2-one
1,7,7-trimethyl-4-{[4-(pyrimidin-2-yl)piperazin-1-yl]carbonyl}bicyclo[2.2.1]heptan-2-one
578719-10-5 [RN]
AC1MH2O4
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 536.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.0±32.9 °C
    Index of Refraction: 1.589
    Molar Refractivity: 93.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.63
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 11.73
    ACD/KOC (pH 5.5): 188.09
    ACD/LogD (pH 7.4): 1.86
    ACD/BCF (pH 7.4): 15.24
    ACD/KOC (pH 7.4): 244.28
    Polar Surface Area: 66 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 276.1±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-009  (Modified Grain method)
    Subcooled liquid VP: 2.18E-007 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):  89.18
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5485.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.71E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.753E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -11.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0444
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4746  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7886  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2197
   Biowin6 (MITI Non-Linear Model):   0.0388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5663
 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):  2.91E-005 Pa (2.18E-007 mm Hg)
  Log Koa (Koawin est  ): 13.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  14.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.788 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.4240 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.797 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  406.5
      Log Koc:  2.609 

 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 = 1.002 (BCF = 10.04)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  6.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.615E+010  hours   (6.728E+008 days)
    Half-Life from Model Lake : 1.761E+011  hours   (7.339E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       1.58e-006       3.6          1000       
   Water     18              4.32e+003    1000       
   Soil      81.9            8.64e+003    1000       
   Sediment  0.0976          3.89e+004    0          
     Persistence Time: 3.64e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement