ChemSpider 2D Image | Theophylline-d6 | C7H2D6N4O2

Theophylline-d6

  • Molecular FormulaC7H2D6N4O2
  • Average mass186.201 Da
  • Monoisotopic mass186.102386 Da
  • ChemSpider ID17277558
  • Non-standard isotope - Non-standard isotope


More details:






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

1,3-Bis[(2H3)methyl]-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
1,3-Bis[(2H3)methyl]-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
1,3-Bis[(2H3)méthyl]-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
117490-39-8 [RN]
1H-Purine-2,6-dione, 3,7-dihydro-1,3-di(methyl-d3)- [ACD/Index Name]
Theophylline-d6
1,3-bis(trideuteriomethyl)-7H-purine-2,6-dione
1,3-Dimethylxanthine
3,7-Dihydro-1,3-dimethyl-1H-purine-2,6-dione
Theophylline-d6 (dimethyl-d6)

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 454.1±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 228.4±26.5 °C
    Index of Refraction: 1.620
    Molar Refractivity: 43.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.17
    ACD/LogD (pH 5.5): 0.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 28.14
    ACD/LogD (pH 7.4): 0.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 26.52
    Polar Surface Area: 69 Å2
    Polarizability: 17.1±0.5 10-24cm3
    Surface Tension: 67.6±3.0 dyne/cm
    Molar Volume: 122.9±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) =  -0.39
        Log Kow (Exper. database match) =  -0.02
           Exper. Ref:  Hansch,C et al. (1995)
        Log Kow (Exper. database match) =  -0.04
           Exper. Ref:  Sangster (1993)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  458.64  (Adapted Stein & Brown method)
        Melting Pt (deg C):  193.28  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.57E-010  (Modified Grain method)
        MP  (exp database):  273 deg C
        Subcooled liquid VP: 3E-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):  2912
           log Kow used: -0.04 (expkow database)
           no-melting pt equation used
         Water Sol (Exper. database match) =  7360 mg/L (25 deg C)
            Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  21983 mg/L
        Wat Sol (Exper. database match) =  7360.00
           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 :   1.68E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.535E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.04  (exp database)
      Log Kaw used:  -10.163  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.123
          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):  4E-005 Pa (3E-007 mm Hg)
      Log Koa (Koawin est  ): 10.123
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.075 
           Octanol/air (Koa) model:  0.00326 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.73 
           Mackay model           :  0.857 
           Octanol/air (Koa) model:  0.207 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  19.2825 E-12 cm3/molecule-sec
          Half-Life =     0.555 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.656 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.794 (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: -0.04 (expkow database)
    
     Volatilization from Water:
        Henry LC:  1.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.678E+008  hours   (1.949E+007 days)
        Half-Life from Model Lake : 5.103E+009  hours   (2.126E+008 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       0.00142         13.3         1000       
       Water     38.5            360          1000       
       Soil      61.4            720          1000       
       Sediment  0.0711          3.24e+003    0          
         Persistence Time: 582 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement