Found 279 results

Search term: MF = 'C_{16}H_{15}Cl_{2}N_{5}O'
ChemSpider 2D Image | 2,6-Dichloro-N-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]nicotinamide | C16H15Cl2N5O

2,6-Dichloro-N-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]nicotinamide

  • Molecular FormulaC16H15Cl2N5O
  • Average mass364.229 Da
  • Monoisotopic mass363.065369 Da
  • ChemSpider ID21369075

More details:

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

2,6-Dichlor-N-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]nicotinamid [German] [ACD/IUPAC Name]
2,6-Dichloro-N-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]nicotinamide [ACD/IUPAC Name]
2,6-Dichloro-N-[2-méthyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]nicotinamide [French] [ACD/IUPAC Name]
3-Pyridinecarboxamide, 2,6-dichloro-N-[2-methyl-1-(1,2,4-triazolo[4,3-a]pyridin-3-yl)propyl]- [ACD/Index Name]
1040697-34-4 [RN]
2,6-Dichloro-N-(2-methyl-1-[1,2,4]triazolo[4,3-a]pyridin-3-yl-propyl)-nicotinamide
2,6-dichloro-N-[2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyridine-3-carboxamide

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.686
    Molar Refractivity: 94.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.19
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 50.60
    ACD/KOC (pH 5.5): 576.93
    ACD/LogD (pH 7.4): 2.55
    ACD/BCF (pH 7.4): 50.72
    ACD/KOC (pH 7.4): 578.27
    Polar Surface Area: 72 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 52.7±7.0 dyne/cm
    Molar Volume: 248.4±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.08E-011  (Modified Grain method)
    Subcooled liquid VP: 8.96E-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):  7.933
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.866 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.277E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -12.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2649
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7127  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1782  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2763
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7598
 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):  1.19E-006 Pa (8.96E-009 mm Hg)
  Log Koa (Koawin est  ): 16.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51 
       Octanol/air (Koa) model:  2.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5436 E-12 cm3/molecule-sec
      Half-Life =     0.521 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.248 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.498E+005
      Log Koc:  5.398 

 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 = 1.830 (BCF = 67.65)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.494E+011  hours   (1.039E+010 days)
    Half-Life from Model Lake : 2.721E+012  hours   (1.134E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       1.23e-006       12.5         1000       
   Water     5.42            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.329           3.89e+004    0          
     Persistence Time: 7.21e+003 hr

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