ChemSpider 2D Image | Ethyl 2-[(3-{2-[(phenylsulfonyl)amino]ethyl}[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate | C19H23N5O4S2

Ethyl 2-[(3-{2-[(phenylsulfonyl)amino]ethyl}[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate

  • Molecular FormulaC19H23N5O4S2
  • Average mass449.547 Da
  • Monoisotopic mass449.119141 Da
  • ChemSpider ID17323354

More details:

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

2-[(3-{2-[(Phénylsulfonyl)amino]éthyl}[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate d'éthyle [French] [ACD/IUPAC Name]
Butanoic acid, 2-[[3-[2-[(phenylsulfonyl)amino]ethyl]-1,2,4-triazolo[4,3-b]pyridazin-6-yl]thio]-, ethyl ester [ACD/Index Name]
Ethyl 2-[(3-{2-[(phenylsulfonyl)amino]ethyl}[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate [ACD/IUPAC Name]
Ethyl-2-[(3-{2-[(phenylsulfonyl)amino]ethyl}[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoat [German] [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: 1.662
Molar Refractivity: 118.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 38.28
ACD/KOC (pH 5.5): 472.81
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 38.23
ACD/KOC (pH 7.4): 472.22
Polar Surface Area: 149 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 57.0±7.0 dyne/cm
Molar Volume: 319.2±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-013  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  4.517
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  137.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.251E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -13.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8905
   Biowin2 (Non-Linear Model)     :   0.9561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2931  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3645  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1813
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1893
 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-008 Pa (1.29E-010 mm Hg)
  Log Koa (Koawin est  ): 16.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  174 
       Octanol/air (Koa) model:  1.23E+004 
   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 =  24.4595 E-12 cm3/molecule-sec
      Half-Life =     0.437 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.248 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    :  1.009E+005
      Log Koc:  5.004 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.573 (BCF = 37.43)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.847E+012  hours   (1.186E+011 days)
    Half-Life from Model Lake : 3.106E+013  hours   (1.294E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       4.01e-005       10.5         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.266           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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