ChemSpider 2D Image | Tenofovir | C9H14N5O4P

Tenofovir

  • Molecular FormulaC9H14N5O4P
  • Average mass287.212 Da
  • Monoisotopic mass287.078339 Da
  • ChemSpider ID58512

More details:






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

({[1-(6-Amino-9H-purin-9-yl)-2-propanyl]oxy}methyl)phosphonic acid [ACD/IUPAC Name]
({[1-(6-Amino-9H-purin-9-yl)-2-propanyl]oxy}methyl)phosphonsäure [German] [ACD/IUPAC Name]
({[1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonic acid
Acide ({[1-(6-amino-9H-purin-9-yl)-2-propanyl]oxy}méthyl)phosphonique [French] [ACD/IUPAC Name]
Phosphonic acid, [[2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]- [ACD/Index Name]
Tenofovir anhydrous
(((1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)phosphonic acid
((2-(6-Amino-9H-purin-9-yl)-1-methylethoxy)methyl)phosphonic acid
(1-(6-amino-9H-purin-9-yl)propan-2-yloxy)methylphosphonic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.8±0.1 g/cm3
    Boiling Point: 616.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.1±3.0 kJ/mol
    Flash Point: 326.4±34.3 °C
    Index of Refraction: 1.740
    Molar Refractivity: 64.6±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -1.71
    ACD/LogD (pH 5.5): -4.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 146 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 90.3±7.0 dyne/cm
    Molar Volume: 160.2±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) =  -1.57
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
        Melting Pt (deg C):  90.27  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.06E-011  (Modified Grain method)
        Subcooled liquid VP: 2.58E-010 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):  1.55e+004
           log Kow used: -1.57 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines-acid
           Imidazoles-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.11E-024  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.478E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.57  (KowWin est)
      Log Kaw used:  -21.680  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  20.110
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0297
       Biowin2 (Non-Linear Model)     :   0.0016
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4208  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3152  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2335
       Biowin6 (MITI Non-Linear Model):   0.0023
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0833
     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):  3.44E-008 Pa (2.58E-010 mm Hg)
      Log Koa (Koawin est  ): 20.110
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  87.2 
           Octanol/air (Koa) model:  3.16E+007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 221.8493 E-12 cm3/molecule-sec
          Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.579 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: -1.57 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.11E-024 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.942E+020  hours   (8.091E+018 days)
        Half-Life from Model Lake : 2.118E+021  hours   (8.826E+019 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       2.41e-013       1.16         1000       
       Water     46.4            900          1000       
       Soil      53.5            1.8e+003     1000       
       Sediment  0.0891          8.1e+003     0          
         Persistence Time: 973 hr
    
    
    
    
                        

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