ChemSpider 2D Image | 9H-Purine-6-thiol, 2-amino-9-(2-deoxy-.alpha.-D-erythro-pentofuranosyl)- | C10H13N5O3S

9H-Purine-6-thiol, 2-amino-9-(2-deoxy-α-D-erythro-pentofuranosyl)-

  • Molecular FormulaC10H13N5O3S
  • Average mass283.307 Da
  • Monoisotopic mass283.073914 Da
  • ChemSpider ID2275868
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

2133-81-5 [RN]
2-Amino-9-(2-deoxy-α-D-erythro-pentofuranosyl)-3,9-dihydro-6H-purine-6-thione [ACD/IUPAC Name]
2-Amino-9-(2-desoxy-α-D-erythro-pentofuranosyl)-3,9-dihydro-6H-purin-6-thion [German] [ACD/IUPAC Name]
2-Amino-9-(2-désoxy-α-D-érythro-pentofuranosyl)-3,9-dihydro-6H-purine-6-thione [French] [ACD/IUPAC Name]
6H-Purine-6-thione, 2-amino-9- (2-deoxy-α-D-erythro-pentofuranosyl)-1,9-dihydro-
6H-Purine-6-thione, 2-amino-9-(2-deoxy-α-D-erythro-pentofuranosyl)-3,9-dihydro- [ACD/Index Name]
9H-Purine-6-thiol, 2-amino-9-(2-deoxy-α-D-erythro-pentofuranosyl)-
2946-51-2 [RN]
2-Amino-9-(2-deoxy-α-D-erythro-pentofuranosyl)-9H-purine-6-thiol
6H-Purine-6-thione, 2-amino-9-(2-deoxy-α-D-erythro-pentofuranosyl)-1,9-dihydro-
More...

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

AIDS159948 [DBID]
AIDS-159948 [DBID]
NSC 71851 [DBID]
NSC71851 [DBID]
NSC-71851 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 709.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.9±3.0 kJ/mol
Flash Point: 382.6±35.7 °C
Index of Refraction: 1.930
Molar Refractivity: 66.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -0.91
ACD/LogD (pH 5.5): -0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.60
ACD/LogD (pH 7.4): -0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.64
Polar Surface Area: 150 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 95.2±7.0 dyne/cm
Molar Volume: 139.6±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) =  -1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.02E-018  (Modified Grain method)
    Subcooled liquid VP: 4.25E-015 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):  7387
       log Kow used: -1.16 (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
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.047E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.16  (KowWin est)
  Log Kaw used:  -20.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3490
   Biowin2 (Non-Linear Model)     :   0.0161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7494  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5798  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1501
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4954
 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):  5.67E-013 Pa (4.25E-015 mm Hg)
  Log Koa (Koawin est  ): 18.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.29E+006 
       Octanol/air (Koa) model:  2.07E+006 
   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 = 124.3096 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.033 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: -1.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.903E+018  hours   (2.043E+017 days)
    Half-Life from Model Lake : 5.349E+019  hours   (2.229E+018 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       1.13e-006       2.06         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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