ChemSpider 2D Image | 6-MORPHOLIN-4-YL-9H-PURINE | C9H11N5O

6-MORPHOLIN-4-YL-9H-PURINE

  • Molecular FormulaC9H11N5O
  • Average mass205.217 Da
  • Monoisotopic mass205.096359 Da
  • ChemSpider ID68584

More details:

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

1H-purine, 6-(4-morpholinyl)-
220-645-3 [EINECS]
2846-96-0 [RN]
4-(1H-Purin-6-yl)morpholine
4-(9h-purin-6-yl)morpholine
6-(4-Morpholinyl)-1H-purin [German] [ACD/IUPAC Name]
6-(4-Morpholinyl)-1H-purine [ACD/IUPAC Name]
6-(4-Morpholinyl)-1H-purine [French] [ACD/IUPAC Name]
6-(Morpholin-4-yl)-1H-purine
6-MORPHOLIN-4-YL-9H-PURINE
More...

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

MLS000080575 [DBID]
MLS000104086 [DBID]
SMR000017638 [DBID]
ZINC00163139 [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: 527.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.2±3.0 kJ/mol
    Flash Point: 272.6±30.1 °C
    Index of Refraction: 1.678
    Molar Refractivity: 54.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.46
    ACD/LogD (pH 5.5): 0.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 19.42
    ACD/LogD (pH 7.4): 1.07
    ACD/BCF (pH 7.4): 3.80
    ACD/KOC (pH 7.4): 89.28
    Polar Surface Area: 67 Å2
    Polarizability: 21.6±0.5 10-24cm3
    Surface Tension: 80.6±3.0 dyne/cm
    Molar Volume: 144.9±3.0 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) =  -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-008  (Modified Grain method)
    Subcooled liquid VP: 1.74E-006 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):  2088
       log Kow used: -0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.664E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.02  (KowWin est)
  Log Kaw used:  -12.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0972
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2539  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1136
   Biowin6 (MITI Non-Linear Model):   0.0407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1669
 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):  0.000232 Pa (1.74E-006 mm Hg)
  Log Koa (Koawin est  ): 12.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  0.265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.318 
       Mackay model           :  0.508 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 274.8190 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.022 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.413 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.86
      Log Koc:  1.142 

 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: -0.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.883E+010  hours   (1.618E+009 days)
    Half-Life from Model Lake : 4.236E+011  hours   (1.765E+010 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       4.86e-007       0.934        1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 981 hr

    Click to predict properties on the Chemicalize site


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