ChemSpider 2D Image | N-(2,6-Dimethylphenyl)-2-{4-[2-(3-pyridinyl)-4-quinazolinyl]-1-piperazinyl}acetamide | C27H28N6O

N-(2,6-Dimethylphenyl)-2-{4-[2-(3-pyridinyl)-4-quinazolinyl]-1-piperazinyl}acetamide

  • Molecular FormulaC27H28N6O
  • Average mass452.551 Da
  • Monoisotopic mass452.232452 Da
  • ChemSpider ID10941935

More details:

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

1-Piperazineacetamide, N-(2,6-dimethylphenyl)-4-[2-(3-pyridinyl)-4-quinazolinyl]- [ACD/Index Name]
N-(2,6-Dimethylphenyl)-2-{4-[2-(3-pyridinyl)-4-chinazolinyl]-1-piperazinyl}acetamid [German] [ACD/IUPAC Name]
N-(2,6-Dimethylphenyl)-2-{4-[2-(3-pyridinyl)-4-quinazolinyl]-1-piperazinyl}acetamide [ACD/IUPAC Name]
N-(2,6-Diméthylphényl)-2-{4-[2-(3-pyridinyl)-4-quinazolinyl]-1-pipérazinyl}acétamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 572.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 300.0±30.1 °C
Index of Refraction: 1.666
Molar Refractivity: 134.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 40.37
ACD/KOC (pH 5.5): 258.10
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 349.73
ACD/KOC (pH 7.4): 2236.18
Polar Surface Area: 74 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 362.9±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-016  (Modified Grain method)
    Subcooled liquid VP: 5.44E-013 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):  3.225
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1519 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.324E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -19.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2865
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2714  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6684  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4091
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4878
 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):  7.25E-011 Pa (5.44E-013 mm Hg)
  Log Koa (Koawin est  ): 23.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E+004 
       Octanol/air (Koa) model:  2.81E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.5488 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.804 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.842E+006
      Log Koc:  6.265 

 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 = 1.688 (BCF = 48.75)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.63E+018  hours   (1.929E+017 days)
    Half-Life from Model Lake : 5.051E+019  hours   (2.105E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       1.97e-009       1.61         1000       
   Water     6.25            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  0.228           3.89e+004    0          
     Persistence Time: 6.77e+003 hr

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