ChemSpider 2D Image | 8-Methoxymethyl-3-isobutyl-1-methylxanthine | C12H18N4O3

8-Methoxymethyl-3-isobutyl-1-methylxanthine

  • Molecular FormulaC12H18N4O3
  • Average mass266.296 Da
  • Monoisotopic mass266.137878 Da
  • ChemSpider ID137239

More details:






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

1H-Purine-2,6-dione, 3,7-dihydro-8-(methoxymethyl)-1-methyl-3-(2-methylpropyl)- [ACD/Index Name]
3-Isobutyl-8-(methoxymethyl)-1-methyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3-Isobutyl-8-(methoxymethyl)-1-methyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3-Isobutyl-8-(méthoxyméthyl)-1-méthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
78033-08-6 [RN]
8-(methoxymethyl)-1-methyl-3-(2-methylpropyl)-3,9-dihydro-1H-purine-2,6-dione
8-Methoxymethyl-3-isobutyl-1-methylxanthine [Wiki]
3,7-Dihydro-8-(methoxymethyl)-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione
3-Isobutyl-8-(methoxymethyl)-1-methyl-1H-purine-2,6(3H,7H)-dione
3-Isobutyl-8-methoxymethyl-1-methyl-3,7-dihydro-purine-2,6-dione
More...

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

Bio2_000182 [DBID]
Bio2_000662 [DBID]
EU-0100764 [DBID]
KBio2_000182 [DBID]
KBio2_002750 [DBID]
KBio2_005318 [DBID]
KBio3_000363 [DBID]
KBio3_000364 [DBID]
KBioGR_000182 [DBID]
KBioSS_000182 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 476.4±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 241.9±30.4 °C
Index of Refraction: 1.554
Molar Refractivity: 68.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.07
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.29
ACD/KOC (pH 5.5): 98.69
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.70
ACD/KOC (pH 7.4): 85.08
Polar Surface Area: 79 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 213.1±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-011  (Modified Grain method)
    Subcooled liquid VP: 7.71E-009 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):  4050
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2173.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.105E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -11.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2734
   Biowin2 (Non-Linear Model)     :   0.0147
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4538  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1339
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1133
 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):  1.03E-006 Pa (7.71E-009 mm Hg)
  Log Koa (Koawin est  ): 12.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.92 
       Octanol/air (Koa) model:  0.729 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.5155 E-12 cm3/molecule-sec
      Half-Life =     0.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.492 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (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: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.884E+010  hours   (7.852E+008 days)
    Half-Life from Model Lake : 2.056E+011  hours   (8.566E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000115        4.98         1000       
   Water     42.6            900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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