ChemSpider 2D Image | N-Acetylacyclovir | C10H13N5O4

N-Acetylacyclovir

  • Molecular FormulaC10H13N5O4
  • Average mass267.241 Da
  • Monoisotopic mass267.096741 Da
  • ChemSpider ID2363519

More details:

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

110104-37-5 [RN]
acetamide, N-[6,9-dihydro-9-[(2-hydroxyethoxy)methyl]-6-oxo-1H-purin-2-yl]-
Acetamide, N-[6,9-dihydro-9-[(2-hydroxyethoxy)methyl]-6-oxo-3H-purin-2-yl]- [ACD/Index Name]
N-(9-((2-Hydroxyethoxy)methyl)-6-oxo-6,9-dihydro-1H-purin-2-yl)acetamide
N-[6,9-Dihydro-9-[(2-hydroxyethoxy)methyl]-6-oxo-1H-purin-2-yl]acetamide
N-{9-[(2-Hydroxyethoxy)methyl]-6-oxo-6,9-dihydro-1H-purin-2-yl}acetamide
N-{9-[(2-Hydroxyethoxy)methyl]-6-oxo-6,9-dihydro-3H-purin-2-yl}acetamid [German] [ACD/IUPAC Name]
N-{9-[(2-Hydroxyethoxy)methyl]-6-oxo-6,9-dihydro-3H-purin-2-yl}acetamide [ACD/IUPAC Name]
N-{9-[(2-Hydroxyéthoxy)méthyl]-6-oxo-6,9-dihydro-3H-purin-2-yl}acétamide [French] [ACD/IUPAC Name]
N2-Acetyl-9-[(2-hydroxyethoxy)methyl]guanine
More...

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

G007Q63G24 [DBID]
BAS 00485785 [DBID]
EU-0034988 [DBID]
UNII:G007Q63G24 [DBID]
UNII-G007Q63G24 [DBID]
ZINC02472815 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.703
Molar Refractivity: 63.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -3.51
ACD/LogD (pH 5.5): -2.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.13
ACD/LogD (pH 7.4): -2.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.11
Polar Surface Area: 118 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 69.4±7.0 dyne/cm
Molar Volume: 163.7±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) =  -5.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-015  (Modified Grain method)
    Subcooled liquid VP: 3.41E-013 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: -5.70 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.833E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.70  (KowWin est)
  Log Kaw used:  -16.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6418
   Biowin2 (Non-Linear Model)     :   0.3998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7057  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7873  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3674
   Biowin6 (MITI Non-Linear Model):   0.0973
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1816
 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):  4.55E-011 Pa (3.41E-013 mm Hg)
  Log Koa (Koawin est  ): 10.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6E+004 
       Octanol/air (Koa) model:  0.0113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.475 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.1243 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.797 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]:
    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: -5.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.03E+014  hours   (3.762E+013 days)
    Half-Life from Model Lake :  9.85E+015  hours   (4.104E+014 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       6.69e-005       1.58         1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 972 hr

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