ChemSpider 2D Image | Vidarabine phosphate | C10H14N5O7P

Vidarabine phosphate

  • Molecular FormulaC10H14N5O7P
  • Average mass347.221 Da
  • Monoisotopic mass347.063080 Da
  • ChemSpider ID31993

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

106XV160TZ
249-990-8 [EINECS]
29984-33-6 [RN]
9-(5-O-Phosphono-b-D-arabinofuranosyl)-9H-purin-6-amine
9-(5-O-Phosphono-b-D-arabinofuranosyl)adenine
9-(5-O-Phosphono-β-D-arabinofuranosyl)-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-(5-O-Phosphono-β-D-arabinofuranosyl)-9H-purin-6-amine
9-(5-O-Phosphono-β-D-arabinofuranosyl)-9H-purin-6-amine [ACD/IUPAC Name]
9-(5-O-Phosphono-β-D-arabinofuranosyl)-9H-purin-6-amine [French] [ACD/IUPAC Name]
9-b-D-Arabinofuranosyladenine 5'-Monophosphate
More...

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

CI 808 [DBID]
CL 808 [DBID]
AIDS000623 [DBID]
AIDS-000623 [DBID]
CI-808 [DBID]
CL-808 [DBID]
NSC 127223 [DBID]
NSC127223 [DBID]

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

    Density: 2.3±0.1 g/cm3
    Boiling Point: 798.5±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.0 mmHg at 25°C
    Enthalpy of Vaporization: 121.8±3.0 kJ/mol
    Flash Point: 436.7±35.7 °C
    Index of Refraction: 1.905
    Molar Refractivity: 69.9±0.5 cm3
    #H bond acceptors: 12
    #H bond donors: 6
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 2
    ACD/LogP: -0.22
    ACD/LogD (pH 5.5): -5.75
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -6.76
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 196 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 140.9±7.0 dyne/cm
    Molar Volume: 149.6±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) =  -1.68

 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):  1.43E-012  (Modified Grain method)
    MP  (exp database):  195 dec deg C
    Subcooled liquid VP: 8.76E-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):  8510
       log Kow used: -1.68 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+004 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  10000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.677E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.68  (KowWin est)
  Log Kaw used:  -29.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3186
   Biowin2 (Non-Linear Model)     :   0.0065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6082  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0392
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5595
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 27.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  1.25E+015 
   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 = 258.0338 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.845 Min
   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: -1.68 (estimated)

 Volatilization from Water:
    Henry LC:  1E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.091E+028  hours   (4.546E+026 days)
    Half-Life from Model Lake :  1.19E+029  hours   (4.959E+027 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       2e-019          0.995        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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