ChemSpider 2D Image | Myoseverin | C24H28N6O2

Myoseverin

  • Molecular FormulaC24H28N6O2
  • Average mass432.518 Da
  • Monoisotopic mass432.227386 Da
  • ChemSpider ID4123

More details:

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

267402-71-1 [RN]
9H-Purine-2,6-diamine, N2,N6-bis[(4-methoxyphenyl)methyl]-9-(1-methylethyl)- [ACD/Index Name]
9-Isopropyl-N,N'-bis(4-methoxybenzyl)-9H-purin-2,6-diamin [German] [ACD/IUPAC Name]
9-Isopropyl-N,N'-bis(4-methoxybenzyl)-9H-purine-2,6-diamine [ACD/IUPAC Name]
9-Isopropyl-N,N'-bis(4-méthoxybenzyl)-9H-purine-2,6-diamine [French] [ACD/IUPAC Name]
9-Isopropyl-N2,N6-bis(4-methoxybenzyl)-9H-purine-2,6-diamine
9-ISOPROPYL-N2,N6-BIS[(4-METHOXYPHENYL)METHYL]PURINE-2,6-DIAMINE
Myoseverin
n,n'-bis(4-methoxybenzyl)-9-(propan-2-yl)-9h-purine-2,6-diamine
N2,N6-bis[(4-methoxyphenyl)methyl]-9-(propan-2-yl)-9H-purine-2,6-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

M3191_SIGMA [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 661.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.3±3.0 kJ/mol
    Flash Point: 353.7±34.3 °C
    Index of Refraction: 1.632
    Molar Refractivity: 124.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1671.29
    ACD/KOC (pH 5.5): 6652.89
    ACD/LogD (pH 7.4): 4.66
    ACD/BCF (pH 7.4): 2051.31
    ACD/KOC (pH 7.4): 8165.65
    Polar Surface Area: 86 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 45.1±7.0 dyne/cm
    Molar Volume: 348.4±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-014  (Modified Grain method)
    Subcooled liquid VP: 2.96E-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):  0.1713
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20866 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.213E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -13.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3379
   Biowin2 (Non-Linear Model)     :   0.0794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8572  (months      )
   Biowin4 (Primary Survey Model) :   3.1612  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5860
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7212
 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):  3.95E-009 Pa (2.96E-011 mm Hg)
  Log Koa (Koawin est  ): 18.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  760 
       Octanol/air (Koa) model:  9.06E+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 = 273.7036 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.137 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    :  2.73E+005
      Log Koc:  5.436 

 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 = 2.951 (BCF = 893.5)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.345E+012  hours   (1.394E+011 days)
    Half-Life from Model Lake : 3.649E+013  hours   (1.521E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       8.44e-005       0.938        1000       
   Water     7.07            1.44e+003    1000       
   Soil      80.8            2.88e+003    1000       
   Sediment  12.1            1.3e+004     0          
     Persistence Time: 3.24e+003 hr

    Click to predict properties on the Chemicalize site


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