ChemSpider 2D Image | C558LI0K8P | C10H13N5O4S

C558LI0K8P

  • Molecular FormulaC10H13N5O4S
  • Average mass299.306 Da
  • Monoisotopic mass299.068817 Da
  • ChemSpider ID2006534
  • defined stereocentres - 4 of 4 defined stereocentres


More details:



Featured data source



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

2-Amino-6-mercapto-9-(β-D-ribofuranosyl)purine
2-Amino-6-mercapto-9-b-D-ribofuranosylpurine
2-Amino-9-(β-D-ribofuranosyl)-3,9-dihydro-6H-purin-6-thion [German] [ACD/IUPAC Name]
2-Amino-9-(β-D-ribofuranosyl)-3,9-dihydro-6H-purine-6-thione [ACD/IUPAC Name]
2-Amino-9-(β-D-ribofuranosyl)-3,9-dihydro-6H-purine-6-thione [French] [ACD/IUPAC Name]
2-Amino-9-(β-D-ribofuranosyl)-9H-purine-6-thiol
2-Amino-9-(β-D-ribofuranosyl)purine-6-thiol
6H-Purine-6-thione, 2-amino-1,9-dihydro-9-β-D-ribofuranosyl-
6H-Purine-6-thione, 2-amino-3,9-dihydro-9-β-D-ribofuranosyl- [ACD/Index Name]
85-31-4 [RN]
More...

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

AI3-50278 [DBID]
AIDS020992 [DBID]
AIDS-020992 [DBID]
NSC 29422 [DBID]
NSC-29422 [DBID]
Prestwick0_000347 [DBID]
Prestwick1_000347 [DBID]
SK 18615 [DBID]
SPBio_002334 [DBID]
SRI 759 [DBID]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 756.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.7±3.0 kJ/mol
Flash Point: 411.6±35.7 °C
Index of Refraction: 1.975
Molar Refractivity: 67.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -1.27
ACD/LogD (pH 5.5): -1.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.57
ACD/LogD (pH 7.4): -1.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.59
Polar Surface Area: 170 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 108.4±7.0 dyne/cm
Molar Volume: 136.9±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) =  -1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.21E-020  (Modified Grain method)
    Subcooled liquid VP: 5.36E-017 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):  2.215e+004
       log Kow used: -1.83 (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 :   7.35E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.104E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.83  (KowWin est)
  Log Kaw used:  -21.522  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5001
   Biowin2 (Non-Linear Model)     :   0.0383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8740  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6861  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2563
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7877
 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):  7.15E-015 Pa (5.36E-017 mm Hg)
  Log Koa (Koawin est  ): 19.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.2E+008 
       Octanol/air (Koa) model:  1.21E+007 
   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 = 130.1197 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.986 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: -1.83 (estimated)

 Volatilization from Water:
    Henry LC:  7.35E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.378E+020  hours   (5.742E+018 days)
    Half-Life from Model Lake : 1.503E+021  hours   (6.264E+019 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       6.09e-006       1.97         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form