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Search term: CCCCn1c(Cc2cc(OC)ccc2OC)nc2c(N)nc(F)nc12 (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | 9-Butyl-8-(2,5-dimethoxybenzyl)-2-fluoro-9H-purin-6-amine | C18H22FN5O2

9-Butyl-8-(2,5-dimethoxybenzyl)-2-fluoro-9H-purin-6-amine

  • Molecular FormulaC18H22FN5O2
  • Average mass359.398 Da
  • Monoisotopic mass359.175751 Da
  • ChemSpider ID395622

More details:

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

9-Butyl-8-(2,5-dimethoxybenzyl)-2-fluor-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-Butyl-8-(2,5-dimethoxybenzyl)-2-fluoro-9H-purin-6-amine [ACD/IUPAC Name]
9-Butyl-8-(2,5-diméthoxybenzyl)-2-fluoro-9H-purin-6-amine [French] [ACD/IUPAC Name]
9-BUTYL-8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE
9H-Purin-6-amine, 9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro- [ACD/Index Name]
9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9H-purin-6-amine
9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-2-fluoropurin-6-amine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL326651/
PU0
Purine-Based Inhibitor 10

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

Density: 1.3±0.1 g/cm3
Boiling Point: 619.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 328.2±34.3 °C
Index of Refraction: 1.616
Molar Refractivity: 95.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 206.57
ACD/KOC (pH 5.5): 1580.11
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 206.63
ACD/KOC (pH 7.4): 1580.62
Polar Surface Area: 88 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 44.4±7.0 dyne/cm
Molar Volume: 271.7±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-011  (Modified Grain method)
    Subcooled liquid VP: 3.64E-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):  2.479
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.099 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 :   1.27E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.502E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -13.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0404
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9703  (months      )
   Biowin4 (Primary Survey Model) :   3.5891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0115
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0277
 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):  4.85E-007 Pa (3.64E-009 mm Hg)
  Log Koa (Koawin est  ): 17.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18 
       Octanol/air (Koa) model:  3.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.6922 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.227E+004
      Log Koc:  4.089 

 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 = 2.312 (BCF = 205.2)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.74E+011  hours   (3.642E+010 days)
    Half-Life from Model Lake : 9.534E+012  hours   (3.973E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       2.2e-006        1.02         1000       
   Water     8.6             1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.07            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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