ChemSpider 2D Image | 1H-Indol-2-yl[4-(2-pyrimidinyl)-1-piperazinyl]methanone | C17H17N5O

1H-Indol-2-yl[4-(2-pyrimidinyl)-1-piperazinyl]methanone

  • Molecular FormulaC17H17N5O
  • Average mass307.350 Da
  • Monoisotopic mass307.143311 Da
  • ChemSpider ID3615663

More details:

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

1H-Indol-2-yl[4-(2-pyrimidinyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
1H-Indol-2-yl[4-(2-pyrimidinyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
1H-Indol-2-yl[4-(2-pyrimidinyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, 1H-indol-2-yl[4-(2-pyrimidinyl)-1-piperazinyl]- [ACD/Index Name]
(1H-indol-2-yl)(4-(pyrimidin-2-yl)piperazin-1-yl)methanone
1027418-37-6 [RN]
1H-Indol-2-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
1H-indol-2-yl[4-(pyrimidin-2-yl)piperazin-1-yl]methanone
2-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1H-indole
INDOL-2-YL 4-PYRIMIDIN-2-YLPIPERAZINYL KETONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02512150 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 600.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 316.8±34.3 °C
Index of Refraction: 1.697
Molar Refractivity: 88.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 7.82
ACD/KOC (pH 5.5): 140.20
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.30
ACD/KOC (pH 7.4): 184.51
Polar Surface Area: 65 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 70.9±3.0 dyne/cm
Molar Volume: 228.7±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-010  (Modified Grain method)
    Subcooled liquid VP: 2.9E-008 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):  238.7
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  998.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.015E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -13.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6061
   Biowin2 (Non-Linear Model)     :   0.2917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2109  (months      )
   Biowin4 (Primary Survey Model) :   3.3217  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0158
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0501
 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):  3.87E-006 Pa (2.9E-008 mm Hg)
  Log Koa (Koawin est  ): 14.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.776 
       Octanol/air (Koa) model:  233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.4607 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1578
      Log Koc:  3.198 

 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 = 0.804 (BCF = 6.371)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.463E+011  hours   (1.86E+010 days)
    Half-Life from Model Lake : 4.869E+012  hours   (2.029E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       7.45e-007       1.26         1000       
   Water     24.2            1.44e+003    1000       
   Soil      75.7            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.85e+003 hr

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