ChemSpider 2D Image | N-(1,3-Benzodioxol-5-ylmethyl)-3-{6-[(2-chlorobenzyl)amino][1,2,4]triazolo[4,3-b]pyridazin-3-yl}propanamide | C23H21ClN6O3

N-(1,3-Benzodioxol-5-ylmethyl)-3-{6-[(2-chlorobenzyl)amino][1,2,4]triazolo[4,3-b]pyridazin-3-yl}propanamide

  • Molecular FormulaC23H21ClN6O3
  • Average mass464.904 Da
  • Monoisotopic mass464.136353 Da
  • ChemSpider ID20414295

More details:

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

1,2,4-Triazolo[4,3-b]pyridazine-3-propanamide, N-(1,3-benzodioxol-5-ylmethyl)-6-[[(2-chlorophenyl)methyl]amino]- [ACD/Index Name]
N-(1,3-Benzodioxol-5-ylmethyl)-3-{6-[(2-chlorbenzyl)amino][1,2,4]triazolo[4,3-b]pyridazin-3-yl}propanamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-3-{6-[(2-chlorobenzyl)amino][1,2,4]triazolo[4,3-b]pyridazin-3-yl}propanamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-3-{6-[(2-chlorobenzyl)amino][1,2,4]triazolo[4,3-b]pyridazin-3-yl}propanamide [French] [ACD/IUPAC Name]

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: 1.715
Molar Refractivity: 123.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.82
ACD/KOC (pH 5.5): 468.64
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 37.84
ACD/KOC (pH 7.4): 468.91
Polar Surface Area: 103 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 60.2±7.0 dyne/cm
Molar Volume: 313.8±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-015  (Modified Grain method)
    Subcooled liquid VP: 1.29E-012 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):  0.7782
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.371 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.96E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.140E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -21.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6387
   Biowin2 (Non-Linear Model)     :   0.5620
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5849  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1944  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3294
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1452
 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):  1.72E-010 Pa (1.29E-012 mm Hg)
  Log Koa (Koawin est  ): 25.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+004 
       Octanol/air (Koa) model:  4.06E+012 
   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 =  83.0165 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.546 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    :  7.968E+005
      Log Koc:  5.901 

 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 = 2.174 (BCF = 149.3)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  7.96E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.586E+020  hours   (6.608E+018 days)
    Half-Life from Model Lake :  1.73E+021  hours   (7.209E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       2.03e-011       3.09         1000       
   Water     4.38            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.904           3.89e+004    0          
     Persistence Time: 7.87e+003 hr

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