ChemSpider 2D Image | [(2S,5R)-5-(2-Amino-6-chloro-9H-purin-9-yl)-1,3-oxathiolan-2-yl]methanol | C9H10ClN5O2S

[(2S,5R)-5-(2-Amino-6-chloro-9H-purin-9-yl)-1,3-oxathiolan-2-yl]methanol

  • Molecular FormulaC9H10ClN5O2S
  • Average mass287.726 Da
  • Monoisotopic mass287.024384 Da
  • ChemSpider ID65340

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(2S,5R)-5-(2-Amino-6-chlor-9H-purin-9-yl)-1,3-oxathiolan-2-yl]methanol [German] [ACD/IUPAC Name]
[(2S,5R)-5-(2-Amino-6-chloro-9H-purin-9-yl)-1,3-oxathiolan-2-yl]methanol [ACD/IUPAC Name]
[(2S,5R)-5-(2-Amino-6-chloro-9H-purin-9-yl)-1,3-oxathiolan-2-yl]méthanol [French] [ACD/IUPAC Name]
1,3-Oxathiolane-2-methanol, 5-(2-amino-6-chloro-9H-purin-9-yl)-, (2S,5R)- [ACD/Index Name]
(-)-(2S,5R)-2-Amino-6-chloro-9-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]purine
(+)-(2S,5S)-2-Amino-6-chloro-9-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)purine
(+)-(2S,5S)-2-Amino-6-chloro-9-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]purine
[5-(2-Amino-6-chloro-purin-9-yl)-[1,3]oxathiolan-2-yl]-methanol
1,3-Oxathiolane-2-methanol, 5-(2-amino-6-chloro-9H-purin-9-yl)-, (2S-cis)-
1,3-Oxathiolane-2-methanol, 5-(2-amino-6-chloro-9H-purin-9-yl)-, (2S-trans)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

149819-73-8,149819-74-9 [DBID]
AIDS005698 [DBID]
AIDS-005698 [DBID]
AIDS005699 [DBID]
AIDS-005699 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 660.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.1±3.0 kJ/mol
Flash Point: 353.2±34.3 °C
Index of Refraction: 1.906
Molar Refractivity: 66.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.60
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.12
ACD/KOC (pH 5.5): 37.79
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.12
ACD/KOC (pH 7.4): 37.79
Polar Surface Area: 124 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 95.0±7.0 dyne/cm
Molar Volume: 141.3±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) =  -1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-012  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  5579
       log Kow used: -1.05 (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 :   6.64E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.365E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.05  (KowWin est)
  Log Kaw used:  -13.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0058
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3731  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0305
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0790
 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):  1.92E-008 Pa (1.44E-010 mm Hg)
  Log Koa (Koawin est  ): 12.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  156 
       Octanol/air (Koa) model:  0.805 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.7387 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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: -1.05 (estimated)

 Volatilization from Water:
    Henry LC:  6.64E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.496E+012  hours   (6.232E+010 days)
    Half-Life from Model Lake : 1.632E+013  hours   (6.799E+011 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       8.13e-005       1.03         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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