ChemSpider 2D Image | Meradine | C5H5N5S

Meradine

  • Molecular FormulaC5H5N5S
  • Average mass167.192 Da
  • Monoisotopic mass167.026566 Da
  • ChemSpider ID4511045

More details:

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

230-974-4 [EINECS]
6-Amino-1,7-dihydro-8H-purine-8-thione
6-Amino-7,9-dihydro-8H-purin-8-thion [German] [ACD/IUPAC Name]
6-Amino-7,9-dihydro-8H-purine-8-thione [ACD/IUPAC Name]
6-Amino-7,9-dihydro-8H-purine-8-thione [French] [ACD/IUPAC Name]
6-amino-8,9-dihydro-7H-purine-8-thione
6-Amino-8-mercaptopurine
6-amino-9H-purin-8-yl hydrosulfide
6-amino-9H-purine-8-thiol
7390-62-7 [RN]
More...

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

MFCD00127786 [DBID]
AI3-50260 [DBID]
AI-942/25034069 [DBID]
BAS 00012543 [DBID]
EU-0001455 [DBID]
NSC 22721 [DBID]
NSC22721 [DBID]
ZINC00967483 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 395.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 192.8±30.7 °C
Index of Refraction: 1.838
Molar Refractivity: 43.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 2.59
ACD/KOC (pH 5.5): 68.58
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.55
ACD/KOC (pH 7.4): 67.60
Polar Surface Area: 108 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 140.6±5.0 dyne/cm
Molar Volume: 97.2±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) =  -1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-007  (Modified Grain method)
    Subcooled liquid VP: 1.39E-005 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):  6.172e+004
       log Kow used: -1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  907.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.971E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.52  (KowWin est)
  Log Kaw used:  -11.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.247
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6444
   Biowin2 (Non-Linear Model)     :   0.8052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6405  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1919
   Biowin6 (MITI Non-Linear Model):   0.0744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1050
 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):  0.00185 Pa (1.39E-005 mm Hg)
  Log Koa (Koawin est  ): 10.247
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00162 
       Octanol/air (Koa) model:  0.00434 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0552 
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.258 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5060 E-12 cm3/molecule-sec
      Half-Life =     0.792 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.503 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0849 (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: -1.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.811E+010  hours   (7.546E+008 days)
    Half-Life from Model Lake : 1.976E+011  hours   (8.232E+009 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       6.29e-007       19           1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

Click to predict properties on the Chemicalize site


Advertisement