ChemSpider 2D Image | 2-Chloro-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-7H-purin-6-amine | C15H12Cl2N6

2-Chloro-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-7H-purin-6-amine

  • Molecular FormulaC15H12Cl2N6
  • Average mass347.202 Da
  • Monoisotopic mass346.050049 Da
  • ChemSpider ID17486592

More details:

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

2-Chlor-N-[2-(5-chlor-1H-indol-3-yl)ethyl]-7H-purin-6-amin [German] [ACD/IUPAC Name]
2-Chloro-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-7H-purin-6-amine [ACD/IUPAC Name]
2-Chloro-N-[2-(5-chloro-1H-indol-3-yl)éthyl]-7H-purin-6-amine [French] [ACD/IUPAC Name]
7H-Purin-6-amine, 2-chloro-N-[2-(5-chloro-1H-indol-3-yl)ethyl]- [ACD/Index Name]
[2-(5-Chloro-1H-indol-3-yl)-ethyl]-(2-chloro-7H-purin-6-yl)-amine
920429-66-9 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4514926/

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 694.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.7±3.0 kJ/mol
    Flash Point: 373.7±31.5 °C
    Index of Refraction: 1.823
    Molar Refractivity: 93.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 4.32
    ACD/BCF (pH 5.5): 1121.17
    ACD/KOC (pH 5.5): 5302.19
    ACD/LogD (pH 7.4): 4.29
    ACD/BCF (pH 7.4): 1060.70
    ACD/KOC (pH 7.4): 5016.23
    Polar Surface Area: 82 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 89.1±3.0 dyne/cm
    Molar Volume: 214.5±3.0 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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-013  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  0.6607
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.853 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.213E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -16.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0383
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8089  (months      )
   Biowin4 (Primary Survey Model) :   2.8392  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4313
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8192
 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):  1.43E-008 Pa (1.07E-010 mm Hg)
  Log Koa (Koawin est  ): 19.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  210 
       Octanol/air (Koa) model:  9.44E+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 = 211.8328 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   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    :  3.36E+004
      Log Koc:  4.526 

 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 = 1.896 (BCF = 78.66)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.322E+014  hours   (3.051E+013 days)
    Half-Life from Model Lake : 7.988E+015  hours   (3.328E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       1.05e-007       1.21         1000       
   Water     9.47            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.587           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement