ChemSpider 2D Image | (3,5-Dimethoxyphenyl){4-[3-(4-fluorophenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-1-piperazinyl}methanone | C23H22FN7O3

(3,5-Dimethoxyphenyl){4-[3-(4-fluorophenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-1-piperazinyl}methanone

  • Molecular FormulaC23H22FN7O3
  • Average mass463.464 Da
  • Monoisotopic mass463.176819 Da
  • ChemSpider ID20439503

More details:

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

(3,5-Dimethoxyphenyl){4-[3-(4-fluorophenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-1-piperazinyl}methanone [ACD/IUPAC Name]
(3,5-Diméthoxyphényl){4-[3-(4-fluorophényl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-1-pipérazinyl}méthanone [French] [ACD/IUPAC Name]
(3,5-Dimethoxyphenyl){4-[3-(4-fluorphenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-1-piperazinyl}methanon [German] [ACD/IUPAC Name]
Methanone, (3,5-dimethoxyphenyl)[4-[3-(4-fluorophenyl)-3H-1,2,3-triazolo[4,5-d]pyrimidin-7-yl]-1-piperazinyl]- [ACD/Index Name]
(3,5-dimethoxyphenyl)(4-(3-(4-fluorophenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl)methanone
1-(3,5-dimethoxybenzoyl)-4-[3-(4-fluorophenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]piperazine
7-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine
946229-65-8 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 706.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.4±3.0 kJ/mol
Flash Point: 381.3±35.7 °C
Index of Refraction: 1.688
Molar Refractivity: 123.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 66.83
ACD/KOC (pH 5.5): 698.04
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 69.04
ACD/KOC (pH 7.4): 721.13
Polar Surface Area: 99 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 55.2±7.0 dyne/cm
Molar Volume: 322.5±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-014  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  18.77
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2699.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.079E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -22.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0144
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3428  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2642  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0716
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8533
 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):  2.23E-009 Pa (1.67E-011 mm Hg)
  Log Koa (Koawin est  ): 24.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E+003 
       Octanol/air (Koa) model:  4.98E+011 
   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 = 224.3179 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 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    :  3.051E+005
      Log Koc:  5.484 

 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 = 0.936 (BCF = 8.629)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.927E+020  hours   (3.303E+019 days)
    Half-Life from Model Lake : 8.648E+021  hours   (3.603E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       6.5e-013        1.14         1000       
   Water     20.2            4.32e+003    1000       
   Soil      79.7            8.64e+003    1000       
   Sediment  0.0959          3.89e+004    0          
     Persistence Time: 3.35e+003 hr

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