ChemSpider 2D Image | (2Z)-3-(1,3-Benzodioxol-5-yl)-1-[4-(3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-1-piperazinyl]-2-propen-1-one | C25H23N7O3

(2Z)-3-(1,3-Benzodioxol-5-yl)-1-[4-(3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-1-piperazinyl]-2-propen-1-one

  • Molecular FormulaC25H23N7O3
  • Average mass469.495 Da
  • Monoisotopic mass469.186249 Da
  • ChemSpider ID18458732

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-(1,3-Benzodioxol-5-yl)-1-[4-(3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-1-piperazinyl]-2-propen-1-on [German] [ACD/IUPAC Name]
(2Z)-3-(1,3-Benzodioxol-5-yl)-1-[4-(3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-1-piperazinyl]-2-propen-1-one [ACD/IUPAC Name]
(2Z)-3-(1,3-Benzodioxol-5-yl)-1-[4-(3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-1-pipérazinyl]-2-propén-1-one [French] [ACD/IUPAC Name]
2-Propen-1-one, 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(phenylmethyl)-3H-1,2,3-triazolo[4,5-d]pyrimidin-7-yl]-1-piperazinyl]-, (2Z)- [ACD/Index Name]
(2Z)-3-(2H-1,3-benzodioxol-5-yl)-1-(4-{3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl}piperazin-1-yl)prop-2-en-1-one
(Z)-3-(benzo[d][1,3]dioxol-5-yl)-1-(4-(3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl)prop-2-en-1-one
942013-12-9 [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: 767.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.7±3.0 kJ/mol
Flash Point: 417.8±32.9 °C
Index of Refraction: 1.734
Molar Refractivity: 130.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 28.53
ACD/KOC (pH 5.5): 374.55
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.86
ACD/KOC (pH 7.4): 405.17
Polar Surface Area: 99 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 63.2±7.0 dyne/cm
Molar Volume: 325.0±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-015  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  2.596
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  223.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.758E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -20.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9208
   Biowin2 (Non-Linear Model)     :   0.9571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7584  (months      )
   Biowin4 (Primary Survey Model) :   3.2469  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1231
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8458
 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):  2.99E-010 Pa (2.24E-012 mm Hg)
  Log Koa (Koawin est  ): 24.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+004 
       Octanol/air (Koa) model:  2.88E+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 = 166.1455 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 168.8055 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.773 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.760 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.707E+006
      Log Koc:  6.232 

 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 = 1.676 (BCF = 47.44)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.956E+019  hours   (2.065E+018 days)
    Half-Life from Model Lake : 5.406E+020  hours   (2.253E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       1.06e-010       1.46         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.32            1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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