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ChemSpider 2D Image | 4-[(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-3H-purin-3-yl)methyl]benzenesulfonyl fluoride | C21H25FN4O4S

4-[(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-3H-purin-3-yl)methyl]benzenesulfonyl fluoride

  • Molecular FormulaC21H25FN4O4S
  • Average mass448.511 Da
  • Monoisotopic mass448.158051 Da
  • ChemSpider ID8941200

More details:






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

4-[(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-3H-purin-3-yl)methyl]benzenesulfonyl fluoride [ACD/IUPAC Name]
4-[(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-3H-purin-3-yl)methyl]benzolsulfonylfluorid [German] [ACD/IUPAC Name]
Benzenesulfonyl fluoride, 4-[(8-cyclohexyl-1,2,6,7-tetrahydro-2,6-dioxo-1-propyl-3H-purin-3-yl)methyl]- [ACD/Index Name]
Fluorure de 4-[(8-cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tétrahydro-3H-purin-3-yl)méthyl]benzènesulfonyle [French] [ACD/IUPAC Name]
4-(8-Cyclohexyl-2,6-dioxo-1-propyl-1,2,6,7-tetrahydro-purin-3-ylmethyl)-benzenesulfonyl fluoride
CHEMBL359066

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

Density: 1.4±0.1 g/cm3
Boiling Point: 675.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 362.3±34.3 °C
Index of Refraction: 1.597
Molar Refractivity: 111.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 168.63
ACD/KOC (pH 5.5): 1366.06
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 159.39
ACD/KOC (pH 7.4): 1291.24
Polar Surface Area: 112 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 327.2±3.0 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) =  5.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  724.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-017  (Modified Grain method)
    Subcooled liquid VP: 3.76E-014 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):  0.01867
       log Kow used: 5.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.81435 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Acid Chloride/Halide
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.101E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.75  (KowWin est)
  Log Kaw used:  -13.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5887
   Biowin2 (Non-Linear Model)     :   0.0582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1332  (months      )
   Biowin4 (Primary Survey Model) :   3.1321  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4395
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2620
 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):  5.01E-012 Pa (3.76E-014 mm Hg)
  Log Koa (Koawin est  ): 18.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.98E+005 
       Octanol/air (Koa) model:  2.45E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.8918 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.217 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2988
      Log Koc:  3.475 

 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 = 3.728 (BCF = 5349)
       log Kow used: 5.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.985E+011  hours   (3.744E+010 days)
    Half-Life from Model Lake : 9.802E+012  hours   (4.084E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              90.73  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.97  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       0.0397          4.44         1000       
   Water     3.73            1.44e+003    1000       
   Soil      46.1            2.88e+003    1000       
   Sediment  50.1            1.3e+004     0          
     Persistence Time: 3.72e+003 hr




                    

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