ChemSpider 2D Image | 8-(2-Chloro-3,4,5-trimethoxybenzyl)-9-(4-pentyn-1-yl)-9H-purin-6-amine | C20H22ClN5O3

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

  • Molecular FormulaC20H22ClN5O3
  • Average mass415.873 Da
  • Monoisotopic mass415.141113 Da
  • ChemSpider ID395619

More details:

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

8-(2-Chlor-3,4,5-trimethoxybenzyl)-9-(4-pentin-1-yl)-9H-purin-6-amin [German] [ACD/IUPAC Name]
8-(2-Chloro-3,4,5-trimethoxybenzyl)-9-(4-pentyn-1-yl)-9H-purin-6-amine [ACD/IUPAC Name]
8-(2-Chloro-3,4,5-triméthoxybenzyl)-9-(4-pentyn-1-yl)-9H-purin-6-amine [French] [ACD/IUPAC Name]
8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE
9H-Purin-6-amine, 8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-9-(4-pentyn-1-yl)- [ACD/Index Name]
8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-9-(pent-4-yn-1-yl)-9H-purin-6-amine
8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-9-(pent-4-yn-1-yl)purin-6-amine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL326523/
PU9
Purine-Based Inhibitor 7

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

Density: 1.3±0.1 g/cm3
Boiling Point: 630.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 335.0±31.5 °C
Index of Refraction: 1.614
Molar Refractivity: 110.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 298.86
ACD/KOC (pH 5.5): 2005.98
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 326.91
ACD/KOC (pH 7.4): 2194.23
Polar Surface Area: 97 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 315.9±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-013  (Modified Grain method)
    Subcooled liquid VP: 9.84E-011 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):  2.901
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.439 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 :   7.87E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.432E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -15.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5838
   Biowin2 (Non-Linear Model)     :   0.6231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6894  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1368  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0193
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2166
 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):  1.31E-008 Pa (9.84E-011 mm Hg)
  Log Koa (Koawin est  ): 18.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  229 
       Octanol/air (Koa) model:  2E+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    :  7.536E+004
      Log Koc:  4.877 

 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 = 1.937 (BCF = 86.52)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.517E+014  hours   (6.321E+012 days)
    Half-Life from Model Lake : 1.655E+015  hours   (6.896E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       2.28e-007       0.707        1000       
   Water     5.01            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.436           3.89e+004    0          
     Persistence Time: 7.45e+003 hr

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