Found 1 result

Search term: SGSSKEDGVONRGC (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N-Methylguanine | C6H7N5O

N-Methylguanine

  • Molecular FormulaC6H7N5O
  • Average mass165.153 Da
  • Monoisotopic mass165.065063 Da
  • ChemSpider ID23213

More details:

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

10030-78-1 [RN]
2-(Methylamino)-1,7-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-(Methylamino)-1,7-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-(Méthylamino)-1,7-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
2-(methylamino)-6,7-dihydro-3H-purin-6-one
6H-Purin-6-one, 1,7-dihydro-2-(methylamino)- [ACD/Index Name]
6-Hydroxy-2-methylaminopurine
N(2)-methylguanine
N2-methylguanine
N-Methylguanine
More...

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

AIDS045524 [DBID]
AIDS-045524 [DBID]
CCRIS 4693 [DBID]
NCIOpen2_001284 [DBID]
NSC 90400 [DBID]
  • Miscellaneous

    • Appearance:

      Not Available Novochemy [NC-07067]

    • Safety:

      20/21/22 Novochemy [NC-07067]
      20/21/36/37/39 Novochemy [NC-07067]
      GHS07; GHS09 Novochemy [NC-07067]
      H332; H403 Novochemy [NC-07067]
      P332+P313; P305+P351+P338 Novochemy [NC-07067]
      R22 Novochemy [NC-07067]
      Warning Novochemy [NC-07067]

    • Chemical Class:

      A methylguanine in which the methyl group is located at the N2-position. ChEBI CHEBI:21818
  • Gas Chromatography

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.848
Molar Refractivity: 41.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.85
ACD/LogD (pH 5.5): -0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.66
ACD/LogD (pH 7.4): -0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.77
Polar Surface Area: 82 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 77.8±7.0 dyne/cm
Molar Volume: 92.0±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) =  -1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-010  (Modified Grain method)
    Subcooled liquid VP: 3.39E-008 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):  8.396e+005
       log Kow used: -1.30 (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 :   5.75E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.292E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.30  (KowWin est)
  Log Kaw used:  -14.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4352
   Biowin2 (Non-Linear Model)     :   0.2238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6992  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0717
   Biowin6 (MITI Non-Linear Model):   0.0346
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3833
 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):  4.52E-006 Pa (3.39E-008 mm Hg)
  Log Koa (Koawin est  ): 13.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.664 
       Octanol/air (Koa) model:  5.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.0302 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.087 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.59
      Log Koc:  1.598 

 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: -1.30 (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       3.01e-008       2.17         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

Click to predict properties on the Chemicalize site


Advertisement