ChemSpider 2D Image | 7-{3-[4-(4-Chlorobenzyl)-1-piperazinyl]-2-hydroxypropyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C21H27ClN6O3

7-{3-[4-(4-Chlorobenzyl)-1-piperazinyl]-2-hydroxypropyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC21H27ClN6O3
  • Average mass446.931 Da
  • Monoisotopic mass446.183319 Da
  • ChemSpider ID171370

More details:






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

1H-Purine-2,6-dione, 7-[3-[4-[(4-chlorophenyl)methyl]-1-piperazinyl]-2-hydroxypropyl]-3,7-dihydro-1,3-dimethyl- [ACD/Index Name]
7-{3-[4-(4-Chlorbenzyl)-1-piperazinyl]-2-hydroxypropyl}-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-{3-[4-(4-Chlorobenzyl)-1-piperazinyl]-2-hydroxypropyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-{3-[4-(4-Chlorobenzyl)-1-pipérazinyl]-2-hydroxypropyl}-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
19971-93-8 [RN]
1-Piperazineethanol, 4-(p-chlorobenzyl)-α-(1,3-dimethyl-7-xanthinylmethyl)-
7-(3-(4-((4-Chlorophenyl)methyl)-1-piperazinyl)-2-hydroxypropyl)-3,7-di hydro-1,3-dimethyl-1H-purine-2,6-dione
7-(3-(4-(P-CHLOROBENZYL)-(PIPERAZIN-1-YL))-2-HYDROXYPROPYL)THEOPHYLLINE
7-[3-[4-(4-Chlorophenylmethyl)-1-piperazinyl]-2-hydroxypropyl]-1,3-dimethyl-7H-purine-2,6(1H,3H)-dio
Theophylline, 7-(3-(4-(p-chlorobenzyl)-1-piperazinyl)-2-hydroxypropyl)-

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

BRN 0595054 [DBID]
SP-1131 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 675.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 362.5±34.3 °C
Index of Refraction: 1.679
Molar Refractivity: 118.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.92
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.19
ACD/KOC (pH 7.4): 171.40
Polar Surface Area: 85 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 57.9±7.0 dyne/cm
Molar Volume: 314.4±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-019  (Modified Grain method)
    Subcooled liquid VP: 3.25E-016 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):  361.1
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.755E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -21.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1006
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6553  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5910  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5066
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8207
 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):  4.33E-014 Pa (3.25E-016 mm Hg)
  Log Koa (Koawin est  ): 21.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92E+007 
       Octanol/air (Koa) model:  1.66E+009 
   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 = 226.6214 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.566 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    :  135.3
      Log Koc:  2.131 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.22E+019  hours   (2.592E+018 days)
    Half-Life from Model Lake : 6.785E+020  hours   (2.827E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.03e-006       1.13         1000       
   Water     50              4.32e+003    1000       
   Soil      49.9            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.61e+003 hr




                    

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