ChemSpider 2D Image | {4-[3-(4-Chlorophenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-1-piperazinyl}(3,4-dimethoxyphenyl)methanone | C23H22ClN7O3

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

  • Molecular FormulaC23H22ClN7O3
  • Average mass479.919 Da
  • Monoisotopic mass479.147278 Da
  • ChemSpider ID20965210

More details:

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

{4-[3-(4-Chlorophenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-1-piperazinyl}(3,4-dimethoxyphenyl)methanone [ACD/IUPAC Name]
{4-[3-(4-Chlorophényl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-1-pipérazinyl}(3,4-diméthoxyphényl)méthanone [French] [ACD/IUPAC Name]
{4-[3-(4-Chlorphenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-1-piperazinyl}(3,4-dimethoxyphenyl)methanon [German] [ACD/IUPAC Name]
Methanone, [4-[3-(4-chlorophenyl)-3H-1,2,3-triazolo[4,5-d]pyrimidin-7-yl]-1-piperazinyl](3,4-dimethoxyphenyl)- [ACD/Index Name]
(4-(3-(4-chlorophenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl)(3,4-dimethoxyphenyl)methanone
1-[3-(4-chlorophenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl]-4-(3,4-dimethoxybenzoyl)piperazine
920228-56-4 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 711.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.1±3.0 kJ/mol
Flash Point: 384.3±35.7 °C
Index of Refraction: 1.704
Molar Refractivity: 127.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.45
ACD/KOC (pH 5.5): 881.55
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 95.13
ACD/KOC (pH 7.4): 907.06
Polar Surface Area: 99 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 58.0±7.0 dyne/cm
Molar Volume: 328.9±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.81E-015  (Modified Grain method)
    Subcooled liquid VP: 4.58E-012 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):  17.02
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  654.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.527E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -22.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6054
   Biowin2 (Non-Linear Model)     :   0.2980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5067  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0616  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1317
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2555
 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):  6.11E-010 Pa (4.58E-012 mm Hg)
  Log Koa (Koawin est  ): 24.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.91E+003 
       Octanol/air (Koa) model:  6.67E+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 = 140.5555 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.913 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    :  3.114E+005
      Log Koc:  5.493 

 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 = 0.880 (BCF = 7.585)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.27E+021  hours   (5.291E+019 days)
    Half-Life from Model Lake : 1.385E+022  hours   (5.772E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       1.71e-012       1.83         1000       
   Water     22              4.32e+003    1000       
   Soil      77.9            8.64e+003    1000       
   Sediment  0.0951          3.89e+004    0          
     Persistence Time: 3.15e+003 hr

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