ChemSpider 2D Image | 6-[(3-Chloropropyl)sulfanyl]-7H-purine | C8H9ClN4S

6-[(3-Chloropropyl)sulfanyl]-7H-purine

  • Molecular FormulaC8H9ClN4S
  • Average mass228.702 Da
  • Monoisotopic mass228.023651 Da
  • ChemSpider ID3230829

More details:






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

6-[(3-Chloropropyl)sulfanyl]-7H-purine [ACD/IUPAC Name]
6-[(3-Chloropropyl)sulfanyl]-7H-purine [French] [ACD/IUPAC Name]
6-[(3-Chlorpropyl)sulfanyl]-7H-purin [German] [ACD/IUPAC Name]
7H-Purine, 6-[(3-chloropropyl)thio]- [ACD/Index Name]
312512-06-4 [RN]
3-chloro-1-purin-6-ylthiopropane
3-chloropropyl 9H-purin-6-yl sulfide
6-(3'-chloropropylthio)purine
6-(g-chloropropylmercapto)purine
6-[(3-chloropropyl)thio]-9H-purine

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

A1951/0081988 [DBID]
EU-0018506 [DBID]
ZINC04149778 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 502.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 257.6±27.3 °C
Index of Refraction: 1.664
Molar Refractivity: 58.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.65
ACD/KOC (pH 5.5): 249.21
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.12
ACD/KOC (pH 7.4): 240.80
Polar Surface Area: 80 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 78.4±5.0 dyne/cm
Molar Volume: 157.3±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-008  (Modified Grain method)
    Subcooled liquid VP: 7.05E-007 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):  1705
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9402.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.824E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -8.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5273
   Biowin2 (Non-Linear Model)     :   0.1099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5206  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1975
   Biowin6 (MITI Non-Linear Model):   0.0397
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7085
 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):  9.4E-005 Pa (7.05E-007 mm Hg)
  Log Koa (Koawin est  ): 9.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0319 
       Octanol/air (Koa) model:  0.00126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.535 
       Mackay model           :  0.719 
       Octanol/air (Koa) model:  0.0919 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.8109 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.627 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  234.6
      Log Koc:  2.370 

 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 = 0.435 (BCF = 2.721)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.324E+006  hours   (2.635E+005 days)
    Half-Life from Model Lake : 6.899E+007  hours   (2.875E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.00393         1.22         1000       
   Water     33.8            900          1000       
   Soil      66.1            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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