ChemSpider 2D Image | 6-Deoxypenciclovir | C10H15N5O2

6-Deoxypenciclovir

  • Molecular FormulaC10H15N5O2
  • Average mass237.258 Da
  • Monoisotopic mass237.122574 Da
  • ChemSpider ID113911

More details:

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

1,3-Propanediol, 2-[2-(2-amino-9H-purin-9-yl)ethyl]- [ACD/Index Name]
104227-86-3 [RN]
2-(2-(2-Amino-9H-purin-9-yl)ethyl)propane-1,3-diol
2-[2-(2-Amino-9H-purin-9-yl)ethyl]-1,3-propandiol [German] [ACD/IUPAC Name]
2-[2-(2-Amino-9H-purin-9-yl)ethyl]-1,3-propanediol [ACD/IUPAC Name]
2-[2-(2-Amino-9H-purin-9-yl)éthyl]-1,3-propanediol [French] [ACD/IUPAC Name]
6-Deoxypenciclovir
1,3-Propanediol, 2-(2-(2-amino-9H-purin-9-yl)ethyl)-
1,3-Propanediol,2-[2-(2-amino-9H-purin-9-yl)ethyl]-
2-(2-(2-Amino-9H-purin-9-yl)ethyl)-1,3-propanediol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N8C09G1O3O [DBID]
AIDS095385 [DBID]
AIDS-095385 [DBID]
Brl 42359 [DBID]
Brl-42359 [DBID]
UNII:N8C09G1O3O [DBID]
UNII-N8C09G1O3O [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: 594.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.2±3.0 kJ/mol
    Flash Point: 313.2±32.9 °C
    Index of Refraction: 1.718
    Molar Refractivity: 60.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -2.15
    ACD/LogD (pH 5.5): -1.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.84
    ACD/LogD (pH 7.4): -1.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.20
    Polar Surface Area: 110 Å2
    Polarizability: 23.9±0.5 10-24cm3
    Surface Tension: 70.3±7.0 dyne/cm
    Molar Volume: 152.9±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) =  -0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-012  (Modified Grain method)
    Subcooled liquid VP: 1.71E-010 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):  9055
       log Kow used: -0.96 (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:
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.171E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.96  (KowWin est)
  Log Kaw used:  -12.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7183
   Biowin2 (Non-Linear Model)     :   0.4920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8598  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6559  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3343
   Biowin6 (MITI Non-Linear Model):   0.1566
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5710
 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):  2.28E-008 Pa (1.71E-010 mm Hg)
  Log Koa (Koawin est  ): 11.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  132 
       Octanol/air (Koa) model:  0.0298 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.704 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.4937 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.598 Hrs
   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: -0.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.081E+010  hours   (1.7E+009 days)
    Half-Life from Model Lake : 4.452E+011  hours   (1.855E+010 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       0.00357         1.2          1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 571 hr

    Click to predict properties on the Chemicalize site


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