ChemSpider 2D Image | 9-(2-Chloro-6-fluorobenzyl)-N-methyl-9H-purin-6-amine | C13H11ClFN5

9-(2-Chloro-6-fluorobenzyl)-N-methyl-9H-purin-6-amine

  • Molecular FormulaC13H11ClFN5
  • Average mass291.711 Da
  • Monoisotopic mass291.068695 Da
  • ChemSpider ID114906

More details:

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

70091-21-3 [RN]
9-(2-Chlor-6-fluorbenzyl)-N-methyl-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-(2-Chloro-6-fluorobenzyl)-N-methyl-9H-purin-6-amine [ACD/IUPAC Name]
9-(2-Chloro-6-fluorobenzyl)-N-méthyl-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[(2-chloro-6-fluorophenyl)methyl]-N-methyl- [ACD/Index Name]
[9-(2-Chloro-6-fluoro-benzyl)-9H-purin-6-yl]-methyl-amine
9-(2-chloro-6-fluorobenzyl)-6-methylaminopurine
9H-Purin-6-amine, 9-((2-chloro-6-fluorophenyl)methyl)-N-methyl-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL269046/

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

VM 6387 [DBID]
VM-6387 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 496.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 254.3±31.5 °C
Index of Refraction: 1.688
Molar Refractivity: 75.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 95.98
ACD/KOC (pH 5.5): 854.63
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.69
ACD/KOC (pH 7.4): 1074.62
Polar Surface Area: 56 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 50.7±7.0 dyne/cm
Molar Volume: 197.4±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.23E-009  (Modified Grain method)
    Subcooled liquid VP: 4.86E-007 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):  43.89
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7003.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.072E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -11.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6175
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8060  (months      )
   Biowin4 (Primary Survey Model) :   3.1666  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3041
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4081
 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):  6.48E-005 Pa (4.86E-007 mm Hg)
  Log Koa (Koawin est  ): 13.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0463 
       Octanol/air (Koa) model:  21.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.626 
       Mackay model           :  0.787 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.2920 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.707 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5350
      Log Koc:  3.728 

 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 = 1.549 (BCF = 35.44)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.367E+009  hours   (1.819E+008 days)
    Half-Life from Model Lake : 4.764E+010  hours   (1.985E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       3.91e-006       1.26         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.231           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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