ChemSpider 2D Image | 8-SH-Guo | C10H13N5O5S

8-SH-Guo

  • Molecular FormulaC10H13N5O5S
  • Average mass315.306 Da
  • Monoisotopic mass315.063751 Da
  • ChemSpider ID1395142

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

247-402-4 [EINECS]
26001-38-7 [RN]
7,8-Dihydroguanosine, 8-thioxo- [ACD/Index Name]
8-Mercaptoguanosine
8-SH-Guo
8-sulfanylguanosine [ACD/IUPAC Name]
8-thioguanosine
8-Thioxo-7,8-dihydroguanosin [German] [ACD/IUPAC Name]
8-Thioxo-7,8-dihydroguanosine [ACD/IUPAC Name]
8-Thioxo-7,8-dihydroguanosine [French] [ACD/IUPAC Name]
More...

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

B0T9FOW56N [DBID]
UNII:B0T9FOW56N [DBID]
ZINC02115965 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 2.4±0.1 g/cm3
    Boiling Point: 595.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.8 mmHg at 25°C
    Enthalpy of Vaporization: 101.8±6.0 kJ/mol
    Flash Point: 313.7±32.9 °C
    Index of Refraction: 2.024
    Molar Refractivity: 68.1±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 7
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 2
    ACD/LogP: -2.25
    ACD/LogD (pH 5.5): -2.50
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.55
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 185 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 123.6±7.0 dyne/cm
    Molar Volume: 134.1±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) =  -4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  681.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-020  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  1e+006
       log Kow used: -4.25 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.020E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.25  (KowWin est)
  Log Kaw used:  -21.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9364
   Biowin2 (Non-Linear Model)     :   0.7589
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9194  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9769  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4848
   Biowin6 (MITI Non-Linear Model):   0.0535
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5930
 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):  1.77E-015 Pa (1.33E-017 mm Hg)
  Log Koa (Koawin est  ): 16.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E+009 
       Octanol/air (Koa) model:  1.79E+004 
   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 = 238.0004 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.539 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: -4.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.53E+019  hours   (2.304E+018 days)
    Half-Life from Model Lake : 6.033E+020  hours   (2.514E+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       6.63e-005       1.07         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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