ChemSpider 2D Image | Dyphylline | C10H14N4O4

Dyphylline

  • Molecular FormulaC10H14N4O4
  • Average mass254.243 Da
  • Monoisotopic mass254.101501 Da
  • ChemSpider ID3070

More details:



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(1,2-Dihydroxy-3-propyl)theophylline
1365
1H-Purine-2,6-dione, 7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl- [ACD/Index Name]
207-526-1 [EINECS]
263T0E9RR9
479-18-5 [RN]
7-(2,3-Dihydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(2,3-Dihydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(2,3-Dihydroxypropyl)-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
7-(b,g-Dihydroxypropyl)theophylline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

. [DBID]
16566ZJY6A [DBID]
37910_FLUKA [DBID]
BRN 0284563 [DBID]
C07819 [DBID]
D00691 [DBID]
D0633_SIGMA [DBID]
DILOR-400 [DBID]
DivK1c_000022 [DBID]
HSDB 3322 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      GHS07 Biosynth Q-201013
      H302 Biosynth Q-201013
      P301+P312; P330 Biosynth Q-201013
      R03DA01 Wikidata Q1073333
      Warning Biosynth Q-201013
      Xn Abblis Chemicals AB1009414
    • Target Organs:

      PDE inhibitor TargetMol T0892
    • Chemical Class:

      An oxopurine that is theophylline bearing a 2,3-dihydroxypropyl group at the 7 position. It has broncho- and vasodilator properties, and is used in the treatment of asthma, cardiac dyspnea, and bronch itis. It is also an ingredient in preparations that have been promoted for coughs. ChEBI CHEBI:4728
    • Compound Source:

      synthetic Microsource [01500269]
    • Bio Activity:

      Adenosine Receptor MedChem Express HY-B0128
      Dyphylline acts as an adenosine receptor antagonist and phosphodiesterase inhibitor, which is used in the treatment of respiratory disorders. MedChem Express
      Dyphylline acts as an adenosine receptor antagonist and phosphodiesterase inhibitor, which is used in the treatment of respiratory disorders.; Target: Adenosine Receptor; PDE; Dyphylline (trade names Dilor, Lufyllin), also known as diprophylline, is a xanthine derivative with bronchodilator and vasodilator effects. MedChem Express HY-B0128
      Dyphylline acts as an adenosine receptor antagonist and phosphodiesterase inhibitor, which is used in the treatment of respiratory disorders.;Target: Adenosine Receptor; PDEDyphylline (trade names Dilor, Lufyllin), also known as diprophylline, is a xanthine derivative with bronchodilator and vasodilator effects. It is used in the treatment of respiratory disorders like asthma, cardiac dyspnea, and bronchitis. It acts as an adenosine receptor antagonist and phosphodiesterase inhibitor. MedChem Express HY-B0128
      GPCR/G protein MedChem Express HY-B0128
      GPCR/G protein; Metabolic Enzyme/Protease; MedChem Express HY-B0128
      Metabolism TargetMol T0892
      PDE TargetMol T0892
  • Gas Chromatography
    • Retention Index (Kovats):

      2399 (estimated with error: 89) NIST Spectra mainlib_239172, replib_335029, replib_142258, replib_247850
      2237 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 250 C; CAS no: 479185; Active phase: SPB-1; Carrier gas: He; Data type: Kovats RI; Authors: Lora-Tamayo, C.; Rams, M.A.; Chacon, J.M.R., Gas Chromatographic Data for 187 Nitrogen- or Phosphorus-Containing Drugs and Metabolites of Toxicological Interest Analysed on Methyl Silicone Capillary Columns, J. Chromatogr., 374, 1986, 73-85.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2266 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 130 C; End T: 290 C; End time: 10 min; Start time: 1 min; CAS no: 479185; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sharp, M.E., A rapid screening procedure for acidic and neutral drugs in blood by high resolution gas chromatography, J. Anal. Toxicol., 11, 1987, 8-11.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 589.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 310.4±32.9 °C
Index of Refraction: 1.689
Molar Refractivity: 61.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.10
ACD/LogD (pH 5.5): -0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.30
ACD/LogD (pH 7.4): -0.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.30
Polar Surface Area: 99 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 66.8±7.0 dyne/cm
Molar Volume: 161.1±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) =  -1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-013  (Modified Grain method)
    MP  (exp database):  161.5 deg C
    Subcooled liquid VP: 6.53E-012 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):  1.93e+004
       log Kow used: -1.46 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.33e+005 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  333000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.43E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.489E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.46  (KowWin est)
  Log Kaw used:  -14.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.003
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9440
   Biowin2 (Non-Linear Model)     :   0.8367
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9573  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7398  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3352
   Biowin6 (MITI Non-Linear Model):   0.1315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7332
 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):  8.71E-010 Pa (6.53E-012 mm Hg)
  Log Koa (Koawin est  ): 13.003
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E+003 
       Octanol/air (Koa) model:  2.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0048 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.667 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: -1.46 (estimated)

 Volatilization from Water:
    Henry LC:  8.43E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.107E+013  hours   (4.614E+011 days)
    Half-Life from Model Lake : 1.208E+014  hours   (5.034E+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       6.98e-005       7.33         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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