ChemSpider 2D Image | MFCD04024267 | C21H28N6O3

MFCD04024267

  • Molecular FormulaC21H28N6O3
  • Average mass412.485 Da
  • Monoisotopic mass412.222290 Da
  • ChemSpider ID566045

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-phenyl-1-piperazinyl)methyl]- [ACD/Index Name]
7-(2-Methoxy-ethyl)-1,3-dimethyl-8-(4-phenyl-piperazin-1-ylmethyl)-3,7-dihydro-purine-2,6-dione
7-(2-Methoxyethyl)-1,3-dimethyl-8-[(4-phenyl-1-piperazinyl)methyl]-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(2-Methoxyethyl)-1,3-dimethyl-8-[(4-phenyl-1-piperazinyl)methyl]-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(2-Méthoxyéthyl)-1,3-diméthyl-8-[(4-phényl-1-pipérazinyl)méthyl]-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD04024267
578749-52-7 [RN]
7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]-3,7-dihydro-1H-purine-2,6-dione
7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07401557 [DBID]
MLS000076028 [DBID]
MLS000101892 [DBID]
SMR000014456 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 612.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.9±3.0 kJ/mol
    Flash Point: 324.0±34.3 °C
    Index of Refraction: 1.651
    Molar Refractivity: 114.5±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.01
    ACD/LogD (pH 5.5): 0.61
    ACD/BCF (pH 5.5): 1.13
    ACD/KOC (pH 5.5): 23.06
    ACD/LogD (pH 7.4): 1.35
    ACD/BCF (pH 7.4): 6.12
    ACD/KOC (pH 7.4): 125.13
    Polar Surface Area: 74 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 52.6±7.0 dyne/cm
    Molar Volume: 313.5±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-015  (Modified Grain method)
    Subcooled liquid VP: 5.18E-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):  361.2
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  550.47 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 :   2.07E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.190E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -17.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0786
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7913  (months      )
   Biowin4 (Primary Survey Model) :   2.6718  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5189
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5040
 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):  6.91E-010 Pa (5.18E-012 mm Hg)
  Log Koa (Koawin est  ): 18.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E+003 
       Octanol/air (Koa) model:  2.9E+005 
   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 = 313.1987 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.589 Min
   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    :  218.4
      Log Koc:  2.339 

 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: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.745E+015  hours   (2.394E+014 days)
    Half-Life from Model Lake : 6.267E+016  hours   (2.611E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       7.52e-007       0.82         1000       
   Water     43.2            1.44e+003    1000       
   Soil      56.7            2.88e+003    1000       
   Sediment  0.0925          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

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