ChemSpider 2D Image | 4-(7-Benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperazin-1-ium | C18H23N6O2

4-(7-Benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperazin-1-ium

  • Molecular FormulaC18H23N6O2
  • Average mass355.414 Da
  • Monoisotopic mass355.187714 Da
  • ChemSpider ID3934519
  • Charge - Charge


More details:






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

4-(7-Benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperazin-1-ium [ACD/IUPAC Name]
4-(7-Benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperazin-1-ium [German] [ACD/IUPAC Name]
4-(7-Benzyl-1,3-diméthyl-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-8-yl)pipérazin-1-ium [French] [ACD/IUPAC Name]
Piperazinium, 4-[2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-7-(phenylmethyl)-1H-purin-8-yl]- [ACD/Index Name]
7-benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydro-1H-purine-2,6-dione
7-benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE
BDPX
SC3

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

ZINC03839141 [DBID]

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

Density:
Boiling Point: 590.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 311.1±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): -0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 1.37
ACD/KOC (pH 7.4): 20.99
Polar Surface Area: 78 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.34E-014  (Modified Grain method)
    Subcooled liquid VP: 3.21E-011 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):  119.9
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  926.67 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 :   6.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.855E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -15.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6555
   Biowin2 (Non-Linear Model)     :   0.2079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2076  (months      )
   Biowin4 (Primary Survey Model) :   3.0966  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3287
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9670
 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):  4.28E-009 Pa (3.21E-011 mm Hg)
  Log Koa (Koawin est  ): 17.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  701 
       Octanol/air (Koa) model:  9.23E+004 
   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 = 149.6304 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.858 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    :  501.8
      Log Koc:  2.701 

 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 = 0.821 (BCF = 6.618)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.816E+014  hours   (7.566E+012 days)
    Half-Life from Model Lake : 1.981E+015  hours   (8.254E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       2.26e-006       1.72         1000       
   Water     23.8            1.44e+003    1000       
   Soil      76.1            2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.87e+003 hr




                    

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