ChemSpider 2D Image | (3,5-Dimethyladamantan-1-yl)[4-(2-pyrimidinyl)-1-piperazinyl]methanone | C21H30N4O

(3,5-Dimethyladamantan-1-yl)[4-(2-pyrimidinyl)-1-piperazinyl]methanone

  • Molecular FormulaC21H30N4O
  • Average mass354.489 Da
  • Monoisotopic mass354.241974 Da
  • ChemSpider ID4972439

More details:

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

(3,5-Dimethyladamantan-1-yl)[4-(2-pyrimidinyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(3,5-Dimethyladamantan-1-yl)[4-(2-pyrimidinyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(3,5-Diméthyladamantan-1-yl)[4-(2-pyrimidinyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
(3,5-Dimethyladamantan-1-yl)[4-(pyrimidin-2-yl)piperazin-1-yl]methanone
Methanone, (3,5-dimethyltricyclo[3.3.1.13,7]dec-1-yl)[4-(2-pyrimidinyl)-1-piperazinyl]- [ACD/Index Name]
(3,5-dimethyl-1-adamantyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
(3,5-Dimethyl-adamantan-1-yl)-(4-pyrimidin-2-yl-piperazin-1-yl)-methanone
(3,5-dimethyltricyclo[3.3.1.13,7]dec-1-yl)[4-(pyrimidin-2-yl)piperazin-1-yl]methanone
2-{4-[(3,5-dimethyl-1-adamantyl)carbonyl]-1-piperazinyl}pyrimidine

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 527.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 272.9±32.9 °C
    Index of Refraction: 1.606
    Molar Refractivity: 100.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.21
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 377.74
    ACD/KOC (pH 5.5): 2257.50
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 490.58
    ACD/KOC (pH 7.4): 2931.86
    Polar Surface Area: 49 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 58.5±3.0 dyne/cm
    Molar Volume: 290.2±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.89E-009  (Modified Grain method)
    Subcooled liquid VP: 3.36E-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):  2.192
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.465 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.253E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -8.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0319
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4704  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7934  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1373
   Biowin6 (MITI Non-Linear Model):   0.0212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4155
 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):  4.48E-005 Pa (3.36E-007 mm Hg)
  Log Koa (Koawin est  ): 12.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.067 
       Octanol/air (Koa) model:  0.452 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.707 
       Mackay model           :  0.843 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.7007 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.775 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.448E+004
      Log Koc:  4.161 

 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 = 2.387 (BCF = 244)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.106E+006  hours   (3.377E+005 days)
    Half-Life from Model Lake : 8.842E+007  hours   (3.684E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.000964        3.03         1000       
   Water     4.12            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  1.81            3.89e+004    0          
     Persistence Time: 7.92e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement