ChemSpider 2D Image | 3-(2-Hydroxyethyl)-1-methyl-3,7-dihydro-1H-purine-2,6-dione | C8H10N4O3

3-(2-Hydroxyethyl)-1-methyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC8H10N4O3
  • Average mass210.190 Da
  • Monoisotopic mass210.075287 Da
  • ChemSpider ID180276

More details:

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

1H-Purine-2,6-dione, 3,7-dihydro-3-(2-hydroxyethyl)-1-methyl- [ACD/Index Name]
3-(2-Hydroxyethyl)-1-methyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
3-(2-Hydroxyethyl)-1-methyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
3-(2-Hydroxyéthyl)-1-méthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
3-(2-Hydroxy-ethyl)-1-methyl-3,7-dihydro-purine-2,6-dione
3-(2-Hydroxyethyl)-1-methylxanthine
31542-47-9 [RN]
5421-90-9 [RN]
Xanthine, 3-(2-hydroxyethyl)-1-methyl-

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

BRN 0240672 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 542.8±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 282.1±31.8 °C
Index of Refraction: 1.633
Molar Refractivity: 49.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.80
ACD/LogD (pH 5.5): -0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.12
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.36
Polar Surface Area: 90 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 77.6±3.0 dyne/cm
Molar Volume: 138.0±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) =  -1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E-013  (Modified Grain method)
    Subcooled liquid VP: 7.11E-011 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):  2.778e+004
       log Kow used: -1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3536e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.14E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.003E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.36  (KowWin est)
  Log Kaw used:  -14.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8062
   Biowin2 (Non-Linear Model)     :   0.7580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8946  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6739  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3554
   Biowin6 (MITI Non-Linear Model):   0.1766
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8458
 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):  9.48E-009 Pa (7.11E-011 mm Hg)
  Log Koa (Koawin est  ): 13.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  316 
       Octanol/air (Koa) model:  3.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.5960 E-12 cm3/molecule-sec
      Half-Life =     0.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.651 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (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: -1.36 (estimated)

 Volatilization from Water:
    Henry LC:  8.14E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.043E+013  hours   (4.345E+011 days)
    Half-Life from Model Lake : 1.138E+014  hours   (4.74E+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       3.45e-005       9.3          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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