ChemSpider 2D Image | 3-Methylxanthine | C6H6N4O2

3-Methylxanthine

  • Molecular FormulaC6H6N4O2
  • Average mass166.137 Da
  • Monoisotopic mass166.049072 Da
  • ChemSpider ID63805

More details:

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

1076-22-8 [RN]
1H-Purine-2,6-dione, 3,7-dihydro-3-methyl- [ACD/Index Name]
2,6-Dihydroxy-3-methylpurine
214-058-1 [EINECS]
2H-Purin-2-one, 3,9-dihydro-6-hydroxy-3-methyl- [ACD/Index Name]
3-Methyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3-Methyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3-Méthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
3-Methylxanthine
6-Hydroxy-3-methyl-3,9-dihydro-2H-purin-2-on [German] [ACD/IUPAC Name]
More...

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

WS6X982OEC [DBID]
ZD8750000 [DBID]
222526_ALDRICH [DBID]
69722_FLUKA [DBID]
AIDS045545 [DBID]
AIDS-045545 [DBID]
c1156 [DBID]
CCRIS 4693 [DBID]
CCRIS 5817 [DBID]
DivK1c_006833 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.627
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.79
ACD/LogD (pH 5.5): -0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.59
ACD/LogD (pH 7.4): -0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.59
Polar Surface Area: 78 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 72.1±3.0 dyne/cm
Molar Volume: 107.9±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) =  -0.60
    Log Kow (Exper. database match) =  -0.50
       Exper. Ref:  Gaspari,F & Bonati,M (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-010  (Modified Grain method)
    MP  (exp database):  > 300 deg C
    Subcooled liquid VP: 1.42E-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):  8394
       log Kow used: -0.50 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63029 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.255E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.50  (exp database)
  Log Kaw used:  -10.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.005
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6685
   Biowin2 (Non-Linear Model)     :   0.6569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8320  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2265
   Biowin6 (MITI Non-Linear Model):   0.1061
 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):  1.89E-006 Pa (1.42E-008 mm Hg)
  Log Koa (Koawin est  ): 10.005
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58 
       Octanol/air (Koa) model:  0.00248 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.166 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7249 E-12 cm3/molecule-sec
      Half-Life =     0.571 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.50 (expkow database)

 Volatilization from Water:
    Henry LC:  7.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.878E+008  hours   (4.116E+007 days)
    Half-Life from Model Lake : 1.078E+010  hours   (4.49E+008 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       0.00162         13.7         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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