ChemSpider 2D Image | 8-(2-Chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-(4-pentyn-1-yl)-9H-purin-6-amine | C20H21ClFN5O3

8-(2-Chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-(4-pentyn-1-yl)-9H-purin-6-amine

  • Molecular FormulaC20H21ClFN5O3
  • Average mass433.864 Da
  • Monoisotopic mass433.131683 Da
  • ChemSpider ID395620

More details:

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

8-(2-Chlor-3,4,5-trimethoxybenzyl)-2-fluor-9-(4-pentin-1-yl)-9H-purin-6-amin [German] [ACD/IUPAC Name]
8-(2-Chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-(4-pentyn-1-yl)-9H-purin-6-amine [ACD/IUPAC Name]
8-(2-Chloro-3,4,5-triméthoxybenzyl)-2-fluoro-9-(4-pentyn-1-yl)-9H-purin-6-amine [French] [ACD/IUPAC Name]
8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-2-FLUORO-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE
9H-Purin-6-amine, 8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-2-fluoro-9-(4-pentyn-1-yl)- [ACD/Index Name]
422508-46-1 [RN]
8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-(pent-4-yn-1-yl)-9H-purin-6-amine
8-(2-Chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-(pent-4-ynyl)-9H-purin-6-amine
8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pent-4-yn-1-yl-9H-purin-6-amine
8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-2-fluoro-9-(pent-4-yn-1-yl)-9H-purin-6-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NChemBio.2007.10-comp3 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of 6-aminopurines that is 2-fluoroadenine carrying additional 2-chloro-3,4,5-trimethoxybenzyl and pent-4-yn-1-yl substituents at positions 8 and 9 respectively. ChEBI CHEBI:47628

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

Density: 1.4±0.1 g/cm3
Boiling Point: 668.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.2±3.0 kJ/mol
Flash Point: 357.8±34.3 °C
Index of Refraction: 1.607
Molar Refractivity: 110.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 386.11
ACD/KOC (pH 5.5): 2472.62
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 386.17
ACD/KOC (pH 7.4): 2473.00
Polar Surface Area: 97 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 43.6±7.0 dyne/cm
Molar Volume: 318.7±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-013  (Modified Grain method)
    Subcooled liquid VP: 1.16E-010 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):  1.51
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7023 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.18E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.323E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -15.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2348
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2427  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1243  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0251
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3121
 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):  1.55E-008 Pa (1.16E-010 mm Hg)
  Log Koa (Koawin est  ): 19.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  194 
       Octanol/air (Koa) model:  2.79E+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 = 362.9667 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.217 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   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    :  1.221E+005
      Log Koc:  5.087 

 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 = 2.091 (BCF = 123.4)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.18E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.328E+014  hours   (5.535E+012 days)
    Half-Life from Model Lake : 1.449E+015  hours   (6.038E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       2.17e-007       0.707        1000       
   Water     4.54            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.71            3.89e+004    0          
     Persistence Time: 7.75e+003 hr

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