ChemSpider 2D Image | Ganciclovir Monoacetate | C11H15N5O5

Ganciclovir Monoacetate

  • Molecular FormulaC11H15N5O5
  • Average mass297.267 Da
  • Monoisotopic mass297.107330 Da
  • ChemSpider ID431026

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

2-[(2-Amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]-3-hydroxypropyl acetate [ACD/IUPAC Name]
2-[(2-Amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]-3-hydroxypropyl-acetat [German] [ACD/IUPAC Name]
2-[(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methoxy]-3-hydroxypropyl acetate
6H-Purin-6-one, 9-[[2-(acetyloxy)-1-(hydroxymethyl)ethoxy]methyl]-2-amino-1,9-dihydro- [ACD/Index Name]
88110-89-8 [RN]
9-[[2-(Acetyloxy)-1-(hydroxymethyl)ethoxy]methyl]-2-amino-1,9-dihydro-6H-purin-6-one
Acétate de 2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)méthoxy]-3-hydroxypropyle [French] [ACD/IUPAC Name]
Ganciclovir Monoacetate
Mono-O-AcetylGanciclovir
T56 BN DN FN HNJ D1OY1Q1OV1 GZ IQ [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS121705 [DBID]
AIDS-121705 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.692
    Molar Refractivity: 68.3±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: -1.50
    ACD/LogD (pH 5.5): -1.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.65
    ACD/LogD (pH 7.4): -1.15
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.59
    Polar Surface Area: 141 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 71.0±7.0 dyne/cm
    Molar Volume: 178.4±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) =  -3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-014  (Modified Grain method)
    Subcooled liquid VP: 4.14E-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):  1e+006
       log Kow used: -3.46 (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:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.53E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.175E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.46  (KowWin est)
  Log Kaw used:  -19.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5916
   Biowin2 (Non-Linear Model)     :   0.6354
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8337  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7675  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4445
   Biowin6 (MITI Non-Linear Model):   0.1632
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7554
 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):  5.52E-010 Pa (4.14E-012 mm Hg)
  Log Koa (Koawin est  ): 16.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.43E+003 
       Octanol/air (Koa) model:  3.19E+003 
   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 = 189.2984 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.678 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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]:
  Total Kb for pH > 8 at 25 deg C :  2.632E-001  L/mol-sec
  Kb Half-Life at pH 8:      30.478  days   
  Kb Half-Life at pH 7:     304.777  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.46 (estimated)

 Volatilization from Water:
    Henry LC:  6.53E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.546E+018  hours   (6.441E+016 days)
    Half-Life from Model Lake : 1.686E+019  hours   (7.027E+017 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       5.22e-009       1.34         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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