ChemSpider 2D Image | Ganciclovir Monopropionate | C12H17N5O5

Ganciclovir Monopropionate

  • Molecular FormulaC12H17N5O5
  • Average mass311.294 Da
  • Monoisotopic mass311.122955 Da
  • ChemSpider ID8015427

More details:

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 propionate
194159-18-7 [RN]
2-((2-AMINO-6-OXO-1,6-DIHYDRO-9H-PURIN-9-YL)METHOXY)-3-HYDROXYPROPYL PROPIONATE, (±)-
2-[(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methoxy]-3-hydroxypropyl propionate [ACD/IUPAC Name]
2-[(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methoxy]-3-hydroxypropylpropionat [German] [ACD/IUPAC Name]
6H-Purin-6-one, 2-amino-3,9-dihydro-9-[[2-hydroxy-1-[(1-oxopropoxy)methyl]ethoxy]methyl]- [ACD/Index Name]
Ganciclovir Monopropionate
Propionate de 2-[(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)méthoxy]-3-hydroxypropyle [French] [ACD/IUPAC Name]
[2-[(2-amino-6-oxo-3H-purin-9-yl)methoxy]-3-hydroxypropyl] propanoate
136757-49-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

88D0H2WAXF [DBID]
UNII:88D0H2WAXF [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 607.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 321.0±34.3 °C
Index of Refraction: 1.673
Molar Refractivity: 72.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -0.96
ACD/LogD (pH 5.5): -0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.98
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.03
Polar Surface Area: 141 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 67.0±7.0 dyne/cm
Molar Volume: 194.5±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) =  -2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.82E-015  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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: -2.97 (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 :   8.67E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.203E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.97  (KowWin est)
  Log Kaw used:  -19.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5849
   Biowin2 (Non-Linear Model)     :   0.5881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8027  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4522
   Biowin6 (MITI Non-Linear Model):   0.1666
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7814
 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):  2.4E-010 Pa (1.8E-012 mm Hg)
  Log Koa (Koawin est  ): 16.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E+004 
       Octanol/air (Koa) model:  7.41E+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 = 189.7130 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.677 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    :  14.99
      Log Koc:  1.176 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.222E-001  L/mol-sec
  Kb Half-Life at pH 8:      36.106  days   
  Kb Half-Life at pH 7:       0.989  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -2.97 (estimated)

 Volatilization from Water:
    Henry LC:  8.67E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.191E+018  hours   (4.964E+016 days)
    Half-Life from Model Lake :   1.3E+019  hours   (5.416E+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       1.64e-008       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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