ChemSpider 2D Image | 1-[5-Amino-3-(3-pyridinyl)-1H-1,2,4-triazol-1-yl]-3-phenyl-1-propanone | C16H15N5O

1-[5-Amino-3-(3-pyridinyl)-1H-1,2,4-triazol-1-yl]-3-phenyl-1-propanone

  • Molecular FormulaC16H15N5O
  • Average mass293.323 Da
  • Monoisotopic mass293.127655 Da
  • ChemSpider ID841000

More details:

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

1-[5-Amino-3-(3-pyridinyl)-1H-1,2,4-triazol-1-yl]-3-phenyl-1-propanon [German] [ACD/IUPAC Name]
1-[5-Amino-3-(3-pyridinyl)-1H-1,2,4-triazol-1-yl]-3-phenyl-1-propanone [ACD/IUPAC Name]
1-[5-Amino-3-(3-pyridinyl)-1H-1,2,4-triazol-1-yl]-3-phényl-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[5-amino-3-(3-pyridinyl)-1H-1,2,4-triazol-1-yl]-3-phenyl- [ACD/Index Name]
1-(3-phenylpropanoyl)-3-(3-pyridinyl)-1H-1,2,4-triazol-5-amine
1-(5-amino-3-(3-pyridyl)(1,2,4-triazolyl))-3-phenylpropan-1-one
1-(5-Amino-3-pyridin-3-yl-[1,2,4]triazol-1-yl)-3-phenyl-propan-1-one
1-(5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-3-phenylpropan-1-one
1-[5-amino-3-(pyridin-3-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one
1-[5-amino-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl]-3-phenylpropan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3754/0159157 [DBID]
BAS 10808432 [DBID]
MLS000063959 [DBID]
MLS000115581 [DBID]
SMR000076894 [DBID]
ZINC00610692 [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: 567.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 297.1±32.9 °C
Index of Refraction: 1.680
Molar Refractivity: 84.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.20
ACD/KOC (pH 5.5): 244.09
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.21
ACD/KOC (pH 7.4): 244.18
Polar Surface Area: 87 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 56.8±7.0 dyne/cm
Molar Volume: 223.6±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-009  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  75.3
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7387e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.791E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -12.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4023
   Biowin2 (Non-Linear Model)     :   0.0890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1490  (months      )
   Biowin4 (Primary Survey Model) :   3.2338  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2840
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4628
 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):  1.48E-005 Pa (1.11E-007 mm Hg)
  Log Koa (Koawin est  ): 15.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.203 
       Octanol/air (Koa) model:  1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.88 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0921 E-12 cm3/molecule-sec
      Half-Life =     1.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.718 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.911 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.268E+004
      Log Koc:  4.356 

 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 = 1.330 (BCF = 21.37)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.827E+011  hours   (1.595E+010 days)
    Half-Life from Model Lake : 4.175E+012  hours   (1.74E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       1.68e-007       25.4         1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.149           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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