ChemSpider 2D Image | AR12463 | C17H28N6O

AR12463

  • Molecular FormulaC17H28N6O
  • Average mass332.444 Da
  • Monoisotopic mass332.232452 Da
  • ChemSpider ID106590

More details:






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

100557-04-8 [RN]
2-{Pentyl[5-(1-piperidinyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}ethanol [ACD/IUPAC Name]
2-{Pentyl[5-(1-piperidinyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}ethanol [German] [ACD/IUPAC Name]
2-{Pentyl[5-(1-pipéridinyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}éthanol [French] [ACD/IUPAC Name]
AR12463
Ethanol, 2-(pentyl(5-(1-piperidinyl)(1,2,4)triazolo(1,5-a)pyrimidin-7-yl)amino)-
Ethanol, 2-[pentyl[5-(1-piperidinyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]- [ACD/Index Name]
2-(Pentyl(5-(piperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino)ethanol
2-[amyl-(5-piperidino-[1,2,4]triazolo[5,1-b]pyrimidin-7-yl)amino]ethanol
2-[pentyl-(5-piperidin-1-yl-[1,2,4]triazolo[5,1-b]pyrimidin-7-yl)amino]ethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AR-12463 [DBID]
Y95X7MD6EZ [DBID]
AR 12463 [DBID]
UNII:Y95X7MD6EZ [DBID]
UNII-Y95X7MD6EZ [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.640
Molar Refractivity: 94.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 14.56
ACD/KOC (pH 5.5): 175.80
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.52
ACD/KOC (pH 7.4): 489.27
Polar Surface Area: 70 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 263.6±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-011  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  45.63
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99270 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.630E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -14.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4459
   Biowin2 (Non-Linear Model)     :   0.0393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4132  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1906  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1265
   Biowin6 (MITI Non-Linear Model):   0.0235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2131
 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):  1.6E-007 Pa (1.2E-009 mm Hg)
  Log Koa (Koawin est  ): 16.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.8 
       Octanol/air (Koa) model:  1.67E+004 
   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 = 178.4185 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.719 Hrs
   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    :  8561
      Log Koc:  3.933 

 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 = 0.668 (BCF = 4.657)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.117E+012  hours   (2.965E+011 days)
    Half-Life from Model Lake : 7.764E+013  hours   (3.235E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       1.19e-006       1.44         1000       
   Water     15              900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.154           8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

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