ChemSpider 2D Image | N~8~-(2-Chlorophenyl)-N~2~-(2,6-difluorophenyl)-9-ethyl-9H-purine-2,8-diamine | C19H15ClF2N6

N8-(2-Chlorophenyl)-N2-(2,6-difluorophenyl)-9-ethyl-9H-purine-2,8-diamine

  • Molecular FormulaC19H15ClF2N6
  • Average mass400.812 Da
  • Monoisotopic mass400.101471 Da
  • ChemSpider ID5254661

More details:






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

8-(2-CHLOROPHENYLAMINO)-2-(2,6-DIFLUOROPHENYLAMINO)-9-ETHYL-9H-PURINE-1,7-DIIUM
9H-Purine-2,8-diamine, N8-(2-chlorophenyl)-N2-(2,6-difluorophenyl)-9-ethyl- [ACD/Index Name]
N8-(2-Chlorophenyl)-N2-(2,6-difluorophenyl)-9-ethyl-9H-purine-2,8-diamine [ACD/IUPAC Name]
N8-(2-Chlorophényl)-N2-(2,6-difluorophényl)-9-éthyl-9H-purine-2,8-diamine [French] [ACD/IUPAC Name]
N8-(2-Chlorphenyl)-N2-(2,6-difluorphenyl)-9-ethyl-9H-purin-2,8-diamin [German] [ACD/IUPAC Name]
3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
8-N-(2-chlorophenyl)-2-N-(2,6-difluorophenyl)-9-ethyl-9H-purine-2,8-diamine
LID
N8-(2-chlorophenyl)-N2-(2,6-difluorophenyl)-9-ethyl-9H-purine-2,8-diamine
N8-(2-chlorophenyl)-N2-(2,6-difluorophenyl)-9-ethylpurine-2,8-diamine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 556.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.5±32.9 °C
Index of Refraction: 1.682
Molar Refractivity: 103.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1708.63
ACD/KOC (pH 5.5): 7102.55
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1765.78
ACD/KOC (pH 7.4): 7340.09
Polar Surface Area: 68 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 49.4±7.0 dyne/cm
Molar Volume: 272.9±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-012  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  0.411
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4366 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.763E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -10.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7132
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0230  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9143  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6392
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9388
 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):  1.59E-007 Pa (1.19E-009 mm Hg)
  Log Koa (Koawin est  ): 15.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.9 
       Octanol/air (Koa) model:  265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.5881 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.553 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.343E+005
      Log Koc:  5.128 

 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 = 2.787 (BCF = 612.1)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.53E+009  hours   (6.376E+007 days)
    Half-Life from Model Lake : 1.669E+010  hours   (6.956E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.00123         0.985        1000       
   Water     3.82            4.32e+003    1000       
   Soil      89.9            8.64e+003    1000       
   Sediment  6.25            3.89e+004    0          
     Persistence Time: 7.84e+003 hr




                    

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