ChemSpider 2D Image | 2,8-Mercaptohypoxanthine | C5H4N4OS2

2,8-Mercaptohypoxanthine

  • Molecular FormulaC5H4N4OS2
  • Average mass200.242 Da
  • Monoisotopic mass199.982651 Da
  • ChemSpider ID1767791

More details:






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

1,2,3,7,8,9-hexahydro-2,8-dithioxo-6H-purin-6-one
15986-32-0 [RN]
2,8-disulfanyl-3,7-dihydro-6H-purin-6-one
2,8-Dithioxo-1,2,3,7,8,9-hexahydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2,8-Dithioxo-1,2,3,7,8,9-hexahydro-6H-purin-6-one [ACD/IUPAC Name]
2,8-Dithioxo-1,2,3,7,8,9-hexahydro-6H-purin-6-one [French] [ACD/IUPAC Name]
2,8-Mercaptohypoxanthine
240-120-2 [EINECS]
6H-Purin-6-one, 1,2,3,7,8,9-hexahydro-2,8-dithioxo- [ACD/Index Name]
6H-purin-6-one, 3,7-dihydro-2,8-dimercapto-
More...

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

AIDS148481 [DBID]
AIDS-148481 [DBID]
NSC 22715 [DBID]
NSC22715 [DBID]
NSC680829 [DBID]
ZINC03249330 [DBID]
ZINC04243034 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 572.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.1±3.0 kJ/mol
Flash Point: 300.2±32.9 °C
Index of Refraction: 1.956
Molar Refractivity: 51.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.35
ACD/LogD (pH 5.5): -3.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 152 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 145.2±3.0 dyne/cm
Molar Volume: 105.2±3.0 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) =  -2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.32E-011  (Modified Grain method)
    Subcooled liquid VP: 1.12E-008 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):  1.087e+005
       log Kow used: -2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44147 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.259E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.00  (KowWin est)
  Log Kaw used:  -8.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2827
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5941  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1751  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4963
   Biowin6 (MITI Non-Linear Model):   0.3550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8675
 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):  1.49E-006 Pa (1.12E-008 mm Hg)
  Log Koa (Koawin est  ): 6.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01 
       Octanol/air (Koa) model:  1.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.000124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.8160 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.202 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): 0.99 (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: -2.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.13E+007  hours   (8.874E+005 days)
    Half-Life from Model Lake : 2.323E+008  hours   (9.681E+006 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       0.0452          2.37         1000       
   Water     48.2            900          1000       
   Soil      51.7            1.8e+003     1000       
   Sediment  0.0925          8.1e+003     0          
     Persistence Time: 841 hr




                    

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