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Search term: LFHHOHMIVKIHMG (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1-Methylcaffeine | C9H12N4O2

1-Methylcaffeine

  • Molecular FormulaC9H12N4O2
  • Average mass208.217 Da
  • Monoisotopic mass208.096024 Da
  • ChemSpider ID57694

More details:

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

8-Methylcaffeine
1,3,7,8-Tetramethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3,7,8-Tetramethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3,7,8-Tétraméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1,3,7,8-tetramethylxanthine
1H-Purine-2,6-dione, 3,7-dihydro-1,3,7,8-tetramethyl- [ACD/Index Name]
1-Methylcaffeine
3,7-Dihydro-1,3,7,8-tetramethyl-1H-purine-2,6-dione
832-66-6 [RN]
"TETRAMETHYLPURINE-2,6-DIONE"
More...

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

BRN 0220502 [DBID]
CCRIS 4693 [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: 410.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.3±3.0 kJ/mol
Flash Point: 202.2±26.5 °C
Index of Refraction: 1.659
Molar Refractivity: 54.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.94
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.78
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.78
Polar Surface Area: 58 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 148.7±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-008  (Modified Grain method)
    Subcooled liquid VP: 7.56E-007 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):  9947
       log Kow used: 0.70 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7400 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3616.6 mg/L
    Wat Sol (Exper. database match) =  7400.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.95E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.352E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -8.792  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7031
   Biowin2 (Non-Linear Model)     :   0.6523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6642  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4788  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1354
   Biowin6 (MITI Non-Linear Model):   0.0423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2256
 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):  0.000101 Pa (7.56E-007 mm Hg)
  Log Koa (Koawin est  ): 9.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0298 
       Octanol/air (Koa) model:  0.000762 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.518 
       Mackay model           :  0.704 
       Octanol/air (Koa) model:  0.0575 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.3872 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.611 (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: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.95E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.139E+007  hours   (8.912E+005 days)
    Half-Life from Model Lake : 2.333E+008  hours   (9.722E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0013          6.69         1000       
   Water     43.3            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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