ChemSpider 2D Image | 6-Chloro-7-Methylpurine | C6H5ClN4

6-Chloro-7-Methylpurine

  • Molecular FormulaC6H5ClN4
  • Average mass168.584 Da
  • Monoisotopic mass168.020279 Da
  • ChemSpider ID85772

More details:

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

5440-17-5 [RN]
6-Chlor-7-methyl-7H-purin [German] [ACD/IUPAC Name]
6-Chloro-7-methyl-7H-purine [ACD/IUPAC Name]
6-Chloro-7-méthyl-7H-purine [French] [ACD/IUPAC Name]
6-Chloro-7-Methylpurine
7H-Purine, 6-chloro-7-methyl- [ACD/Index Name]
7-methyl-6-chloropurine
(1S,2S,5S)-2-Hydroxy-2,6,6-trimethyl-bicyclo[3.1.1]heptan-3-one
[5440-17-5] [RN]
56022-49-2 [RN]
More...

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

NSC 15192 [DBID]
NSC15192 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 321.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.3±3.0 kJ/mol
    Flash Point: 148.4±28.7 °C
    Index of Refraction: 1.743
    Molar Refractivity: 42.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.19
    ACD/LogD (pH 5.5): 0.47
    ACD/BCF (pH 5.5): 1.34
    ACD/KOC (pH 5.5): 42.81
    ACD/LogD (pH 7.4): 0.47
    ACD/BCF (pH 7.4): 1.34
    ACD/KOC (pH 7.4): 42.81
    Polar Surface Area: 44 Å2
    Polarizability: 16.9±0.5 10-24cm3
    Surface Tension: 58.3±7.0 dyne/cm
    Molar Volume: 105.4±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) =  0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000297 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):  2.995e+004
       log Kow used: 0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64540 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.689E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.37  (KowWin est)
  Log Kaw used:  -5.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4849
   Biowin2 (Non-Linear Model)     :   0.1977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6200  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4392  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2336
   Biowin6 (MITI Non-Linear Model):   0.0911
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1634
 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):  0.0396 Pa (0.000297 mm Hg)
  Log Koa (Koawin est  ): 5.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.58E-005 
       Octanol/air (Koa) model:  7.11E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00273 
       Mackay model           :  0.00602 
       Octanol/air (Koa) model:  5.69E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4606 E-12 cm3/molecule-sec
      Half-Life =     0.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.041 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00438 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.99
      Log Koc:  1.505 

 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: 0.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3841  hours   (160 days)
    Half-Life from Model Lake : 4.201E+004  hours   (1750 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.644           10.1         1000       
   Water     51.6            900          1000       
   Soil      47.7            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 624 hr

    Click to predict properties on the Chemicalize site


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