Found 461 results

Search term: MF = 'C_{7}H_{8}N_{4}S_{2}'
ChemSpider 2D Image | 1h-purine, 2,6-bis(methylthio)- | C7H8N4S2

1h-purine, 2,6-bis(methylthio)-

  • Molecular FormulaC7H8N4S2
  • Average mass212.295 Da
  • Monoisotopic mass212.019043 Da
  • ChemSpider ID86370

More details:

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

1h-purine, 2,6-bis(methylthio)-
2,6-Bis(methylsulfanyl)-1H-purine
2,6-Bis(methylsulfanyl)-7H-purin [German] [ACD/IUPAC Name]
2,6-Bis(methylsulfanyl)-7H-purine [ACD/IUPAC Name]
2,6-Bis(méthylsulfanyl)-7H-purine [French] [ACD/IUPAC Name]
7H-Purine, 2,6-bis(methylthio)- [ACD/Index Name]
1201-58-7 [RN]
12071-35-1 [RN]
2,6-Bis(methylthio)-1H-purine
2,6-Bis(methylthio)-9H-purine
More...

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

AIDS149919 [DBID]
AIDS-149919 [DBID]
NSC685800 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 561.2±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 293.2±30.9 °C
Index of Refraction: 1.728
Molar Refractivity: 56.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.59
ACD/KOC (pH 5.5): 148.51
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.45
ACD/KOC (pH 7.4): 145.78
Polar Surface Area: 105 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 89.5±5.0 dyne/cm
Molar Volume: 142.9±5.0 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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-008  (Modified Grain method)
    Subcooled liquid VP: 1.21E-006 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):  2507
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37033 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.320E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -7.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6465
   Biowin2 (Non-Linear Model)     :   0.4986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7300  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0896
   Biowin6 (MITI Non-Linear Model):   0.0310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5815
 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):  0.000161 Pa (1.21E-006 mm Hg)
  Log Koa (Koawin est  ): 9.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.000565 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.402 
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  0.0432 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.6635 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  117
      Log Koc:  2.068 

 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 = 0.362 (BCF = 2.304)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.345E+006  hours   (1.394E+005 days)
    Half-Life from Model Lake : 3.649E+007  hours   (1.521E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00548         1.77         1000       
   Water     35.5            900          1000       
   Soil      64.5            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

Click to predict properties on the Chemicalize site


Advertisement