ChemSpider 2D Image | 1-Methylguanine | C6H7N5O

1-Methylguanine

  • Molecular FormulaC6H7N5O
  • Average mass165.153 Da
  • Monoisotopic mass165.065063 Da
  • ChemSpider ID63498

More details:






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

1-methyl-guanine
1-Methylguanine
213-348-5 [EINECS]
2-Amino-1-methyl-1,7-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-1-methyl-1,7-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-1-méthyl-1,7-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
2-Amino-6-hydroxy-1-methylpurine
6H-purin-6-one, 2-amino-1,7-dihydro-1-methyl-
6H-Purin-6-one, 2-amino-1,9-dihydro-1-methyl- [ACD/Index Name]
938-85-2 [RN]
More...

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

1ATY0M8242 [DBID]
67070_FLUKA [DBID]
AIDS024335 [DBID]
AIDS-024335 [DBID]
NSC 50718 [DBID]
NSC50718 [DBID]
UNII:1ATY0M8242 [DBID]
UNII-1ATY0M8242 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 526.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.2±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: -2.42
ACD/LogD (pH 5.5): -1.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.27
ACD/LogD (pH 7.4): -1.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.33
Polar Surface Area: 87 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) =  -1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-008  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  6.431e+004
       log Kow used: -1.53 (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 :   5.75E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.690E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.53  (KowWin est)
  Log Kaw used:  -14.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8791
   Biowin2 (Non-Linear Model)     :   0.9663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7800  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8149  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3561
   Biowin6 (MITI Non-Linear Model):   0.2285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0932
 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):  0.000259 Pa (1.94E-006 mm Hg)
  Log Koa (Koawin est  ): 13.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0116 
       Octanol/air (Koa) model:  3.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.295 
       Mackay model           :  0.481 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.5576 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.769 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.388 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.06
      Log Koc:  1.116 

 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: -1.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.309E+013  hours   (5.452E+011 days)
    Half-Life from Model Lake : 1.428E+014  hours   (5.948E+012 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       2.1e-009        3.54         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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