ChemSpider 2D Image | 9-(2,6-Dichlorobenzyl)-6-(2-furylmethoxy)-9H-purine | C17H12Cl2N4O2

9-(2,6-Dichlorobenzyl)-6-(2-furylmethoxy)-9H-purine

  • Molecular FormulaC17H12Cl2N4O2
  • Average mass375.209 Da
  • Monoisotopic mass374.033722 Da
  • ChemSpider ID1167620

More details:

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

9-(2,6-Dichlorbenzyl)-6-(2-furylmethoxy)-9H-purin [German] [ACD/IUPAC Name]
9-(2,6-Dichlorobenzyl)-6-(2-furylmethoxy)-9H-purine [ACD/IUPAC Name]
9-(2,6-Dichlorobenzyl)-6-(2-furylméthoxy)-9H-purine [French] [ACD/IUPAC Name]
9-(2,6-dichlorobenzyl)-6-(furan-2-ylmethoxy)-9H-purine
9H-Purine, 9-[(2,6-dichlorophenyl)methyl]-6-(2-furanylmethoxy)- [ACD/Index Name]
125486-40-0 [RN]
9-[(2,6-dichlorophenyl)methyl]-6-(furan-2-ylmethoxy)purine
9-[(2,6-dichlorophenyl)methyl]-6-[(furan-2-yl)methoxy]-9H-purine
MFCD01087608

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

ZINC01274181 [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: 564.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 295.3±32.9 °C
    Index of Refraction: 1.697
    Molar Refractivity: 95.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1761.70
    ACD/KOC (pH 5.5): 7328.55
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1761.94
    ACD/KOC (pH 7.4): 7329.54
    Polar Surface Area: 66 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 56.2±7.0 dyne/cm
    Molar Volume: 248.7±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-011  (Modified Grain method)
    Subcooled liquid VP: 6.02E-009 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):  0.8571
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0882 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.517E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -9.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3360
   Biowin2 (Non-Linear Model)     :   0.0163
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8987  (months      )
   Biowin4 (Primary Survey Model) :   3.0528  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2422
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5686
 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):  8.03E-007 Pa (6.02E-009 mm Hg)
  Log Koa (Koawin est  ): 13.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74 
       Octanol/air (Koa) model:  16.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.4433 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.968 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.532E+004
      Log Koc:  4.548 

 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 = 2.641 (BCF = 437.7)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  8.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.39E+008  hours   (5.791E+006 days)
    Half-Life from Model Lake : 1.516E+009  hours   (6.317E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.00585         0.832        1000       
   Water     9.16            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  6.22            1.3e+004     0          
     Persistence Time: 2.54e+003 hr

    Click to predict properties on the Chemicalize site


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