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Search term: CGYQALAEDMYLCQ (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 9H-purine, 6-(dimethylamino)-9-(4-methylbenzyl)-2-(trifluoromethyl)- | C16H16F3N5

9H-purine, 6-(dimethylamino)-9-(4-methylbenzyl)-2-(trifluoromethyl)-

  • Molecular FormulaC16H16F3N5
  • Average mass335.327 Da
  • Monoisotopic mass335.135773 Da
  • ChemSpider ID164942

More details:

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

9H-Purin-6-amine, N,N-dimethyl-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)- [ACD/Index Name]
9H-purine, 6-(dimethylamino)-9-(4-methylbenzyl)-2-(trifluoromethyl)-
N,N-Dimethyl-9-(4-methylbenzyl)-2-(trifluormethyl)-9H-purin-6-amin [German] [ACD/IUPAC Name]
N,N-Dimethyl-9-(4-methylbenzyl)-2-(trifluoromethyl)-9H-purin-6-amine [ACD/IUPAC Name]
N,N-Diméthyl-9-(4-méthylbenzyl)-2-(trifluorométhyl)-9H-purin-6-amine [French] [ACD/IUPAC Name]
117860-34-1 [RN]
6-(dimethylamino)-9-(4-methylbenzyl)-2-(trifluoromethyl)-9H-purine
6-Dmpt
Dimethyl-[9-(4-methyl-benzyl)-2-trifluoromethyl-9H-purin-6-yl]-amine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL283830/

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

AIDS187006 [DBID]
AIDS-187006 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 376.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 181.6±30.7 °C
Index of Refraction: 1.593
Molar Refractivity: 85.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 204.91
ACD/KOC (pH 5.5): 1571.17
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 204.92
ACD/KOC (pH 7.4): 1571.21
Polar Surface Area: 47 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 38.7±7.0 dyne/cm
Molar Volume: 251.8±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.12E-009  (Modified Grain method)
    Subcooled liquid VP: 4.81E-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):  2.237
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.799E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -8.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0831
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6155  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7330  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2905
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2542
 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):  6.41E-005 Pa (4.81E-007 mm Hg)
  Log Koa (Koawin est  ): 12.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0468 
       Octanol/air (Koa) model:  1.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.628 
       Mackay model           :  0.789 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.4795 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.065 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.709 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.682E+004
      Log Koc:  4.428 

 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 = 2.483 (BCF = 304.3)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.054E+007  hours   (8.558E+005 days)
    Half-Life from Model Lake : 2.241E+008  hours   (9.336E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.000285        2.13         1000       
   Water     3.96            4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  2.39            3.89e+004    0          
     Persistence Time: 8.14e+003 hr

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