ChemSpider 2D Image | 3-Methylguanine | C6H7N5O

3-Methylguanine

  • Molecular FormulaC6H7N5O
  • Average mass165.153 Da
  • Monoisotopic mass165.065063 Da
  • ChemSpider ID68771

More details:

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

2958-98-7 [RN]
2-Amino-3,9-dihydro-3-methyl-6H-purin-6-one
2-Amino-3-methyl-3,7-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-3-methyl-3,7-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-3-méthyl-3,7-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
2H-Purin-6-ol, 3,9-dihydro-2-imino-3-methyl- [ACD/Index Name]
2-Imino-3-methyl-3,9-dihydro-2H-purin-6-ol [German] [ACD/IUPAC Name]
2-Imino-3-methyl-3,9-dihydro-2H-purin-6-ol [ACD/IUPAC Name]
2-Imino-3-méthyl-3,9-dihydro-2H-purin-6-ol [French] [ACD/IUPAC Name]
3-Methylguanine
More...

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

C02230 [DBID]
NSC 62622 [DBID]
NSC62622 [DBID]
  • Miscellaneous

    • Chemical Class:

      A 3-methylguanine that is 1,2,3,9-tetrahydro-6<element>H</element>-purin-6-one substituted by an imino group at position 2 and a methyl group at position 3. ChEBI CHEBI:27564, CHEBI:46892, CHEBI:46893
      A 3-methylguanine that is 1,2,3,9-tetrahydro-6H-purin-6-one substituted by an imino group at position 2 and a methyl group at position 3. ChEBI CHEBI:46892, CHEBI:46893
      A 3-methylguanine that is 3,7-dihydro-6<element>H</element>-purin-6-one substituted by an amino group at position 2 and a methyl group at position 3. ChEBI CHEBI:27564, CHEBI:46892, CHEBI:46893
      A 3-methylguanine that is 3,7-dihydro-6H-purin-6-one substituted by an amino group at position 2 and a methyl group at position 3. ChEBI CHEBI:27564
      A 3-methylguanine that is 3,9-dihydro-6<element>H</element>-purin-6-one substituted by an amino group at position 2 and a methyl group at position 3. ChEBI CHEBI:27564, CHEBI:46892, CHEBI:46893
      A 3-methylguanine that is 3,9-dihydro-6H-purin-6-one substituted by an amino group at position 2 and a methyl group at position 3. ChEBI CHEBI:46892, CHEBI:46893
  • Gas Chromatography

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

Density: 1.8±0.1 g/cm3
Boiling Point: 503.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 258.1±27.9 °C
Index of Refraction: 1.865
Molar Refractivity: 40.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.27
ACD/LogD (pH 5.5): -4.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 88 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 86.6±7.0 dyne/cm
Molar Volume: 90.2±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) =  -1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-008  (Modified Grain method)
    Subcooled liquid VP: 2.6E-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):  7.154e+005
       log Kow used: -1.22 (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:
       Aliphatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.169E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.22  (KowWin est)
  Log Kaw used:  -13.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6689
   Biowin2 (Non-Linear Model)     :   0.6600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8342  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6095  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2294
   Biowin6 (MITI Non-Linear Model):   0.1088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6611
 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):  0.000347 Pa (2.6E-006 mm Hg)
  Log Koa (Koawin est  ): 12.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00865 
       Octanol/air (Koa) model:  0.673 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.238 
       Mackay model           :  0.409 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.0302 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.324 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.58
      Log Koc:  1.539 

 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: -1.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.401E+012  hours   (5.838E+010 days)
    Half-Life from Model Lake : 1.529E+013  hours   (6.369E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.78e-008       3.38         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


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