Bookmark and Share
Please login to be able to add spectra, identifiers, links and publications.
  • Comments
  • Image
  • Spectrum
  • CIF
  • Identifier
  • Description
  • Add:
Inherent Properties, Identifiers and References
ChemSpider ID: 5236
Empirical Formula: C7H8N4O2
Molecular Weight: 180.164
Nominal Mass: 180 Da
Average Mass: 180.164 Da
Monoisotopic Mass: 180.064726 Da
Systematic Name: 3,7-dimethylpurine-2,6-dione
SMILES: O=C2N(c1ncn(c1C(=O)N2)C)C
InChI: InChI=1/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H​,9,12,13)
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYAW
Std. InChI: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(​H,9,12,13)
Std. InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-N
Associated Data Sources and Commercial Suppliers Filter
Patents
PubMed Articles
Disclaimer (Details...) Supplemental Information

User Data

  • experimental physchem properties
    • Melting Point: 345-350
  • miscellaneous
    • Safety: WARNING: Irreversible damage risk, protect skin/eyes/lungs.
    • Source: Camelia, Theobroma, Cola spp
Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1H-purine​-2,6-dion​e, 3,7-di​hydro-3,7​-dimethyl-

3,7-Dimet​hyl-3,7-d​ihydro-1H​-purin-2,​6-dion

3,7-Dimet​hyl-3,7-d​ihydro-1H​-purine-2​,6-dione

3,7-Dimét​hyl-3,7-d​ihydro-1H​-purine-2​,6-dione

3,7-Dimet​hyl-xanth​ine

Diuretin

83-67-0

16464 [Beilstein]

17186-95-7 [RN]

1H-Purine​-2,6-dion​e, 3, 7-d​ihydro-3,​7-dimethy​l-

More...
Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...) ACD/Labs Predicted Properties
ACD/LogP: -0.72 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -0.72 ACD/LogD (pH 7.4): -0.72
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 9.67 ACD/KOC (pH 7.4): 9.64
#H bond acceptors: 6 #H bond donors: 1
#Freely Rotating Bonds: 0 Polar Surface Area: 58.44 Å2
Index of Refraction: 1.737 Molar Refractivity: 45.05 cm3
Molar Volume: 112 cm3 Polarizability: 17.86 10-24cm3
Surface Tension: 65.7 dyne/cm Density: 1.6 g/cm3
Flash Point: °C Enthalpy of Vaporization: kJ/mol
Boiling Point: °C at 760 mmHg Vapour Pressure: mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.05
    Log Kow (Exper. database match) =  -0.78
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-011  (Modified Grain method)
    MP  (exp database):  357 deg C
    Subcooled liquid VP: 7.17E-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):  1.248e+004
       log Kow used: -0.78 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  330 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32619 mg/L
    Wat Sol (Exper. database match) =  330.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.147E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.78  (exp database)
  Log Kaw used:  -9.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6618
   Biowin2 (Non-Linear Model)     :   0.6107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8010  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5878  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1852
   Biowin6 (MITI Non-Linear Model):   0.0747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5815
 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):  9.56E-006 Pa (7.17E-008 mm Hg)
  Log Koa (Koawin est  ): 8.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.314 
       Octanol/air (Koa) model:  6.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.00486 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8609 E-12 cm3/molecule-sec
      Half-Life =     0.567 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.94 (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: -0.78 (expkow database)

 Volatilization from Water:
    Henry LC:  1.63E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.821E+007  hours   (2.009E+006 days)
    Half-Life from Model Lake :  5.26E+008  hours   (2.192E+007 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       0.318           13.6         1000       
   Water     40.5            360          1000       
   Soil      59.1            720          1000       
   Sediment  0.0742          3.24e+003    0          
     Persistence Time: 513 hr