ChemSpider 2D Image | 7-[2-Hydroxy-4-phenyl-3-(1-piperazinyl)butyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C21H28N6O3

7-[2-Hydroxy-4-phenyl-3-(1-piperazinyl)butyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC21H28N6O3
  • Average mass412.485 Da
  • Monoisotopic mass412.222290 Da
  • ChemSpider ID134212

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-7-[2-hydroxy-4-phenyl-3-(1-piperazinyl)butyl]-1,3-dimethyl- [ACD/Index Name]
7-[2-Hydroxy-4-phenyl-3-(1-piperazinyl)butyl]-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-[2-Hydroxy-4-phenyl-3-(1-piperazinyl)butyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-[2-Hydroxy-4-phényl-3-(1-pipérazinyl)butyl]-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
19971-94-9 [RN]
7-(SS-HYDROXY-?-BENZYLPIPERAZIN-1-YLPROPYL)THEOPHYLLINE

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

BRN 0592463 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 670.1±65.0 °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: 359.1±34.3 °C
Index of Refraction: 1.682
Molar Refractivity: 113.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): -1.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.76
Polar Surface Area: 94 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 57.6±7.0 dyne/cm
Molar Volume: 299.1±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) =  0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-019  (Modified Grain method)
    Subcooled liquid VP: 6.31E-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):  106.6
       log Kow used: 0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2905e+005 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 :   1.62E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.254E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (KowWin est)
  Log Kaw used:  -21.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8412
   Biowin2 (Non-Linear Model)     :   0.3852
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1644  (months      )
   Biowin4 (Primary Survey Model) :   3.0737  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3840
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3498
 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):  8.41E-014 Pa (6.31E-016 mm Hg)
  Log Koa (Koawin est  ): 21.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.57E+007 
       Octanol/air (Koa) model:  4.46E+008 
   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 = 235.8697 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 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    :  115.9
      Log Koc:  2.064 

 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: 0.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.34E+019  hours   (3.058E+018 days)
    Half-Life from Model Lake : 8.008E+020  hours   (3.336E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.74e-007       1.09         1000       
   Water     48.6            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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