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ChemSpider 2D Image | UP0740000 | C5H5N5S

UP0740000

  • Molecular FormulaC5H5N5S
  • Average mass167.192 Da
  • Monoisotopic mass167.026566 Da
  • ChemSpider ID2005804

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

154-42-7 [RN]
205-827-2 [EINECS]
2-Amino-1,7-dihydro-6H-purin-6-thion [Czech] [ACD/IUPAC Name]
2-Amino-1,7-dihydro-6H-purin-6-thion [German] [ACD/IUPAC Name]
2-Amino-1,7-dihydro-6H-purine-6-thione [ACD/IUPAC Name]
2-Amino-1,7-dihydro-6H-purine-6-thione [French] [ACD/IUPAC Name]
2-Amino-6-mercaptopurine
2-Amino-6-methoxy purine
2-Amino-6-purinethiol
7H-Purine-6-thiol, 2-amino- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1998 [DBID]
A4660_SIGMA [DBID]
A4882_SIGMA [DBID]
AI3-26078 [DBID]
AIDS021096 [DBID]
AIDS-021096 [DBID]
BW 5071 [DBID]
C07648 [DBID]
DivK1c_000428 [DBID]
HSDB 2504 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 2.1±0.1 g/cm3
    Boiling Point: 460.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 232.4±26.5 °C
    Index of Refraction: 2.071
    Molar Refractivity: 41.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.99
    ACD/LogD (pH 5.5): -2.84
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.59
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 116 Å2
    Polarizability: 16.6±0.5 10-24cm3
    Surface Tension: 98.6±7.0 dyne/cm
    Molar Volume: 80.2±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) =  -1.18
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  514.25  (Adapted Stein & Brown method)
        Melting Pt (deg C):  219.26  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.01E-010  (Modified Grain method)
        Subcooled liquid VP: 1.19E-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):  3.134e+004
           log Kow used: -1.18 (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 :   4.64E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.090E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.18  (KowWin est)
      Log Kaw used:  -12.722  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.542
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4342
       Biowin2 (Non-Linear Model)     :   0.2188
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6948  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4981  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0653
       Biowin6 (MITI Non-Linear Model):   0.0321
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4628
     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):  1.59E-006 Pa (1.19E-008 mm Hg)
      Log Koa (Koawin est  ): 11.542
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.89 
           Octanol/air (Koa) model:  0.0855 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.986 
           Mackay model           :  0.993 
           Octanol/air (Koa) model:  0.872 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  91.7559 E-12 cm3/molecule-sec
          Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.399 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       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: -1.18 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.632E+011  hours   (6.798E+009 days)
        Half-Life from Model Lake :  1.78E+012  hours   (7.416E+010 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       7.01e-006       2.8          1000       
       Water     46.4            900          1000       
       Soil      53.5            1.8e+003     1000       
       Sediment  0.0891          8.1e+003     0          
         Persistence Time: 973 hr
    
    
    
    
                        

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