ChemSpider 2D Image | 9-{3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl}-1,3-dimethylpyrimido[2,1-f]purine-2,4,8(1H,3H,9H)-trione | C23H26ClN7O3

9-{3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl}-1,3-dimethylpyrimido[2,1-f]purine-2,4,8(1H,3H,9H)-trione

  • Molecular FormulaC23H26ClN7O3
  • Average mass483.951 Da
  • Monoisotopic mass483.178558 Da
  • ChemSpider ID8800058

More details:

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

9-{3-[4-(3-Chlorophenyl)-1-piperazinyl]propyl}-1,3-dimethylpyrimido[2,1-f]purine-2,4,8(1H,3H,9H)-trione [ACD/IUPAC Name]
9-{3-[4-(3-Chlorophényl)-1-pipérazinyl]propyl}-1,3-diméthylpyrimido[2,1-f]purine-2,4,8(1H,3H,9H)-trione [French] [ACD/IUPAC Name]
9-{3-[4-(3-Chlorphenyl)-1-piperazinyl]propyl}-1,3-dimethylpyrimido[2,1-f]purin-2,4,8(1H,3H,9H)-trion [German] [ACD/IUPAC Name]
Pyrimido[2,1-f]purine-2,4,8(1H,3H,9H)-trione, 9-[3-[4-(3-chlorophenyl)-1-piperazinyl]propyl]-1,3-dimethyl- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 731.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.8±3.0 kJ/mol
Flash Point: 396.4±35.7 °C
Index of Refraction: 1.717
Molar Refractivity: 129.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 1.77
ACD/KOC (pH 5.5): 19.62
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 39.88
ACD/KOC (pH 7.4): 443.15
Polar Surface Area: 85 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 62.3±7.0 dyne/cm
Molar Volume: 328.7±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  753.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-018  (Modified Grain method)
    Subcooled liquid VP: 6.14E-015 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):  5.544
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.424E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -20.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1344
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3593  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6136  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4913
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3738
 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):  8.19E-013 Pa (6.14E-015 mm Hg)
  Log Koa (Koawin est  ): 23.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E+006 
       Octanol/air (Koa) model:  5.11E+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 = 278.0341 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.698 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  4425
      Log Koc:  3.646 

 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 = 1.296 (BCF = 19.77)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.812E+019  hours   (1.172E+018 days)
    Half-Life from Model Lake : 3.068E+020  hours   (1.278E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       4.98e-008       0.862        1000       
   Water     10.9            4.32e+003    1000       
   Soil      89              8.64e+003    1000       
   Sediment  0.118           3.89e+004    0          
     Persistence Time: 5.05e+003 hr

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