ChemSpider 2D Image | 2-(4-Biphenylyl)-1-[4-(3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-1-piperazinyl]ethanone | C23H23N7O

2-(4-Biphenylyl)-1-[4-(3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-1-piperazinyl]ethanone

  • Molecular FormulaC23H23N7O
  • Average mass413.475 Da
  • Monoisotopic mass413.196411 Da
  • ChemSpider ID20965872

More details:

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

2-(4-Biphenylyl)-1-[4-(3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
2-(4-Biphenylyl)-1-[4-(3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
2-(4-Biphénylyl)-1-[4-(3-méthyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[1,1'-biphenyl]-4-yl-1-[4-(3-methyl-3H-1,2,3-triazolo[4,5-d]pyrimidin-7-yl)-1-piperazinyl]- [ACD/Index Name]
1-[4-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
1058497-13-4 [RN]
2-([1,1'-biphenyl]-4-yl)-1-(4-(3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl)ethanone
2-{[1,1'-biphenyl]-4-yl}-1-(4-{3-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}piperazin-1-yl)ethan-1-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 694.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.8±3.0 kJ/mol
Flash Point: 374.1±31.5 °C
Index of Refraction: 1.713
Molar Refractivity: 120.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 66.68
ACD/KOC (pH 5.5): 682.30
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 74.14
ACD/KOC (pH 7.4): 758.63
Polar Surface Area: 80 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 57.7±7.0 dyne/cm
Molar Volume: 307.6±7.0 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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.58E-014  (Modified Grain method)
    Subcooled liquid VP: 3.99E-011 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):  10.18
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3866.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.120E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -17.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7383
   Biowin2 (Non-Linear Model)     :   0.4955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9236  (months      )
   Biowin4 (Primary Survey Model) :   3.1050  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3704
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2242
 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):  5.32E-009 Pa (3.99E-011 mm Hg)
  Log Koa (Koawin est  ): 20.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  564 
       Octanol/air (Koa) model:  5.3E+007 
   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 = 129.3014 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.993 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    :  2.663E+006
      Log Koc:  6.425 

 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 = 1.459 (BCF = 28.78)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  7.16E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.663E+016  hours   (6.928E+014 days)
    Half-Life from Model Lake : 1.814E+017  hours   (7.558E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       1.54e-008       1.99         1000       
   Water     11.9            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  0.188           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

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