ChemSpider 2D Image | 9-Butyl-8-(2-chloro-3,4,5-trimethoxybenzyl)-9H-purin-6-amine | C19H24ClN5O3

9-Butyl-8-(2-chloro-3,4,5-trimethoxybenzyl)-9H-purin-6-amine

  • Molecular FormulaC19H24ClN5O3
  • Average mass405.879 Da
  • Monoisotopic mass405.156769 Da
  • ChemSpider ID395618

More details:






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

9-Butyl-8-(2-chlor-3,4,5-trimethoxybenzyl)-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-Butyl-8-(2-chloro-3,4,5-trimethoxybenzyl)-9H-purin-6-amine [ACD/IUPAC Name]
9-Butyl-8-(2-chloro-3,4,5-triméthoxybenzyl)-9H-purin-6-amine [French] [ACD/IUPAC Name]
9-BUTYL-8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9H-PURIN-6-YLAMINE
9H-Purin-6-amine, 9-butyl-8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]- [ACD/Index Name]
9-butyl-8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine
9-butyl-8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]purin-6-amine
PU8
Purine-Based Inhibitor 6

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

Density: 1.4±0.1 g/cm3
Boiling Point: 609.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 322.5±31.5 °C
Index of Refraction: 1.622
Molar Refractivity: 105.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 415.20
ACD/KOC (pH 5.5): 2512.08
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 470.80
ACD/KOC (pH 7.4): 2848.44
Polar Surface Area: 97 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 45.9±7.0 dyne/cm
Molar Volume: 299.8±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.06E-013  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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):  1.928
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.893 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 :   4.79E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.510E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -14.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6970
   Biowin2 (Non-Linear Model)     :   0.9233
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0098  (months      )
   Biowin4 (Primary Survey Model) :   3.4203  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0494
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1807
 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):  3.36E-008 Pa (2.52E-010 mm Hg)
  Log Koa (Koawin est  ): 18.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  89.3 
       Octanol/air (Koa) model:  6.43E+005 
   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 = 356.1340 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.624 Min
   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    :  4.086E+004
      Log Koc:  4.611 

 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 = 2.153 (BCF = 142.3)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.463E+013  hours   (1.026E+012 days)
    Half-Life from Model Lake : 2.686E+014  hours   (1.119E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       1.35e-006       0.721        1000       
   Water     8.87            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.3             1.3e+004     0          
     Persistence Time: 2.87e+003 hr




                    

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