ChemSpider 2D Image | 3-{6-[(2-Chlorobenzyl)amino][1,2,4]triazolo[4,3-b]pyridazin-3-yl}-N-cyclopentylpropanamide | C20H23ClN6O

3-{6-[(2-Chlorobenzyl)amino][1,2,4]triazolo[4,3-b]pyridazin-3-yl}-N-cyclopentylpropanamide

  • Molecular FormulaC20H23ClN6O
  • Average mass398.889 Da
  • Monoisotopic mass398.162201 Da
  • ChemSpider ID20414284

More details:

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

1,2,4-Triazolo[4,3-b]pyridazine-3-propanamide, 6-[[(2-chlorophenyl)methyl]amino]-N-cyclopentyl- [ACD/Index Name]
3-{6-[(2-Chlorbenzyl)amino][1,2,4]triazolo[4,3-b]pyridazin-3-yl}-N-cyclopentylpropanamid [German] [ACD/IUPAC Name]
3-{6-[(2-Chlorobenzyl)amino][1,2,4]triazolo[4,3-b]pyridazin-3-yl}-N-cyclopentylpropanamide [ACD/IUPAC Name]
3-{6-[(2-Chlorobenzyl)amino][1,2,4]triazolo[4,3-b]pyridazin-3-yl}-N-cyclopentylpropanamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.704
Molar Refractivity: 109.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.76
ACD/KOC (pH 5.5): 459.20
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.78
ACD/KOC (pH 7.4): 459.47
Polar Surface Area: 84 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 57.6±7.0 dyne/cm
Molar Volume: 281.3±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-013  (Modified Grain method)
    Subcooled liquid VP: 1.64E-010 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):  1.984
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2142.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.423E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -17.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4063
   Biowin2 (Non-Linear Model)     :   0.0352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8470  (months      )
   Biowin4 (Primary Survey Model) :   3.1354  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4208
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5282
 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):  2.19E-008 Pa (1.64E-010 mm Hg)
  Log Koa (Koawin est  ): 21.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  137 
       Octanol/air (Koa) model:  2.84E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0971 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.049 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.508E+005
      Log Koc:  5.178 

 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 = 2.181 (BCF = 151.7)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.008E+016  hours   (4.2E+014 days)
    Half-Life from Model Lake :   1.1E+017  hours   (4.582E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       5.11e-009       6.1          1000       
   Water     8.82            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.39            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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