ChemSpider 2D Image | 4-Chloro-2-(methylthio)-7H-pyrrolo[2,3-d]pyrimidine | C7H6ClN3S

4-Chloro-2-(methylthio)-7H-pyrrolo[2,3-d]pyrimidine

  • Molecular FormulaC7H6ClN3S
  • Average mass199.661 Da
  • Monoisotopic mass198.997101 Da
  • ChemSpider ID4481939

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

4-Chlor-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
4-Chloro-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine [ACD/IUPAC Name]
4-Chloro-2-(méthylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
4-Chloro-2-(methylthio)-7H-pyrrolo[2,3-d]pyrimidine
57564-94-0 [RN]
7H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-2-(methylthio)- [ACD/Index Name]
MFCD09025769 [MDL number]
[57564-94-0] [RN]
1H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-2-(methylthio)-
2-(methylthio)-4-chloropyrrolo<2,3-d>pyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC70903 [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: 433.4±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.3±3.0 kJ/mol
    Flash Point: 215.9±29.6 °C
    Index of Refraction: 1.711
    Molar Refractivity: 51.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.33
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 25.17
    ACD/KOC (pH 5.5): 350.00
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.21
    ACD/KOC (pH 7.4): 350.61
    Polar Surface Area: 67 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 78.7±5.0 dyne/cm
    Molar Volume: 131.1±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000187 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):  1304
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2471.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.090E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -5.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4701
   Biowin2 (Non-Linear Model)     :   0.1368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5514  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1412
   Biowin6 (MITI Non-Linear Model):   0.0393
 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):  0.0249 Pa (0.000187 mm Hg)
  Log Koa (Koawin est  ): 7.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00012 
       Octanol/air (Koa) model:  1.46E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00433 
       Mackay model           :  0.00953 
       Octanol/air (Koa) model:  0.00117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.9379 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.917 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00693 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  558.7
      Log Koc:  2.747 

 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 = 0.677 (BCF = 4.757)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.257E+004  hours   (1357 days)
    Half-Life from Model Lake : 3.554E+005  hours   (1.481E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.0815          1.83         1000       
   Water     32.6            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 868 hr

    Click to predict properties on the Chemicalize site


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