ChemSpider 2D Image | N-{2-[4-(2-Pyrimidinyl)-1-piperazinyl]ethyl}-1-adamantanecarboxamide | C21H31N5O

N-{2-[4-(2-Pyrimidinyl)-1-piperazinyl]ethyl}-1-adamantanecarboxamide

  • Molecular FormulaC21H31N5O
  • Average mass369.504 Da
  • Monoisotopic mass369.252869 Da
  • ChemSpider ID115774

More details:






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

127266-56-2 [RN]
N-(2-(4-(2-Pyrimidinyl)-1-piperazinyl)ethyl)tricyclo[3.3.1.13,7]decane-1-carboxamide
N-{2-[4-(2-Pyrimidinyl)-1-piperazinyl]ethyl}-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-{2-[4-(2-Pyrimidinyl)-1-piperazinyl]ethyl}-1-adamantanecarboxamide [ACD/IUPAC Name]
N-{2-[4-(2-Pyrimidinyl)-1-pipérazinyl]éthyl}-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
N-{2-[4-(Pyrimidin-2-yl)piperazin-1-yl]ethyl}adamantane-1-carboxamide
N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}tricyclo[3.3.1.13,7]decane-1-carboxamide
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-[2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl]- [ACD/Index Name]
adatanserin [INN]
Adatanserin [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

WY 50324 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.594
Molar Refractivity: 103.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 4.40
ACD/KOC (pH 5.5): 47.15
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 54.42
ACD/KOC (pH 7.4): 582.85
Polar Surface Area: 61 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 306.0±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-011  (Modified Grain method)
    Subcooled liquid VP: 6.74E-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):  29.04
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2078.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.371E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -12.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1873
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6067  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7906  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0045
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5318
 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):  8.99E-007 Pa (6.74E-009 mm Hg)
  Log Koa (Koawin est  ): 14.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34 
       Octanol/air (Koa) model:  101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.4282 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.207E+004
      Log Koc:  4.344 

 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 = 1.293 (BCF = 19.64)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.851E+010  hours   (2.021E+009 days)
    Half-Life from Model Lake : 5.292E+011  hours   (2.205E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       1.22e-005       1.46         1000       
   Water     10.9            4.32e+003    1000       
   Soil      89              8.64e+003    1000       
   Sediment  0.118           3.89e+004    0          
     Persistence Time: 5.05e+003 hr




                    

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