ChemSpider 2D Image | 4-({[2-Methyl-4-oxo-7-(2-thienyl)[1,3]thiazolo[4,5-d]pyridazin-5(4H)-yl]acetyl}amino)benzamide | C19H15N5O3S2

4-({[2-Methyl-4-oxo-7-(2-thienyl)[1,3]thiazolo[4,5-d]pyridazin-5(4H)-yl]acetyl}amino)benzamide

  • Molecular FormulaC19H15N5O3S2
  • Average mass425.484 Da
  • Monoisotopic mass425.061615 Da
  • ChemSpider ID21029845

More details:

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

4-({[2-Methyl-4-oxo-7-(2-thienyl)[1,3]thiazolo[4,5-d]pyridazin-5(4H)-yl]acetyl}amino)benzamid [German] [ACD/IUPAC Name]
4-({[2-Methyl-4-oxo-7-(2-thienyl)[1,3]thiazolo[4,5-d]pyridazin-5(4H)-yl]acetyl}amino)benzamide [ACD/IUPAC Name]
4-({2-[2-Méthyl-4-oxo-7-(2-thiényl)[1,3]thiazolo[4,5-d]pyridazin-5(4H)-yl]acétyl}amino)benzamide [French] [ACD/IUPAC Name]
Thiazolo[4,5-d]pyridazine-5(4H)-acetamide, N-[4-(aminocarbonyl)phenyl]-2-methyl-4-oxo-7-(2-thienyl)- [ACD/Index Name]
4-(2-(2-methyl-4-oxo-7-(thiophen-2-yl)thiazolo[4,5-d]pyridazin-5(4H)-yl)acetamido)benzamide
4-{2-[2-methyl-4-oxo-7-(thiophen-2-yl)-4H,5H-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamido}benzamide
942004-63-9 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.793
Molar Refractivity: 112.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.92
ACD/KOC (pH 5.5): 55.52
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.92
ACD/KOC (pH 7.4): 55.52
Polar Surface Area: 174 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 73.2±7.0 dyne/cm
Molar Volume: 265.9±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) =  0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  734.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.53E-018  (Modified Grain method)
    Subcooled liquid VP: 1.93E-014 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):  908
       log Kow used: 0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.488 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.259E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (KowWin est)
  Log Kaw used:  -20.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0200
   Biowin2 (Non-Linear Model)     :   0.9491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0756  (months      )
   Biowin4 (Primary Survey Model) :   3.5762  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1520
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3135
 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):  2.57E-012 Pa (1.93E-014 mm Hg)
  Log Koa (Koawin est  ): 20.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+006 
       Octanol/air (Koa) model:  9.04E+007 
   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 =  53.7227 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.389 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    :  8162
      Log Koc:  3.912 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.747E+018  hours   (2.811E+017 days)
    Half-Life from Model Lake :  7.36E+019  hours   (3.067E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.46e-007       4.78         1000       
   Water     47.6            1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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