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ChemSpider 2D Image | O-Acetylacyclovir | C10H13N5O4

O-Acetylacyclovir

  • Molecular FormulaC10H13N5O4
  • Average mass267.241 Da
  • Monoisotopic mass267.096741 Da
  • ChemSpider ID2280639

More details:






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

O-Acetylacyclovir
102728-64-3 [RN]
2-[(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methoxy]ethyl acetate [ACD/IUPAC Name]
2-[(2-Amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methoxy]ethyl-acetat [German] [ACD/IUPAC Name]
6H-Purin-6-one, 9-[[2-(acetyloxy)ethoxy]methyl]-2-amino-3,9-dihydro- [ACD/Index Name]
9-(2-Acetoxyethoxymethyl)guanine
9-(2-acetyloxyethoxymethyl)guanine
Acétate de 2-[(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)méthoxy]éthyle [French] [ACD/IUPAC Name]
Aciclovir impurity A (PhEur)
Aciclovir Related Compound A (USP)
More...

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

AIDS218036 [DBID]
AIDS-218036 [DBID]
BAS 00485786 [DBID]
ZINC02472817 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 565.4±58.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 295.7±32.3 °C
Index of Refraction: 1.687
Molar Refractivity: 62.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -1.10
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.79
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.85
Polar Surface Area: 121 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 67.8±7.0 dyne/cm
Molar Volume: 165.0±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) =  -3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-010  (Modified Grain method)
    Subcooled liquid VP: 1.98E-008 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: -3.26 (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 :   1.34E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.541E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.26  (KowWin est)
  Log Kaw used:  -15.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4471
   Biowin2 (Non-Linear Model)     :   0.4660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7401  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6814  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4234
   Biowin6 (MITI Non-Linear Model):   0.1582
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7885
 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):  2.64E-006 Pa (1.98E-008 mm Hg)
  Log Koa (Koawin est  ): 12.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14 
       Octanol/air (Koa) model:  0.246 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.2417 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.737 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): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.94
      Log Koc:  1.914 

 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: -3.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.143E+013  hours   (2.976E+012 days)
    Half-Life from Model Lake : 7.792E+014  hours   (3.247E+013 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       1.21e-008       1.46         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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