ChemSpider 2D Image | MFCD03532919 | C21H18N4O4S

MFCD03532919

  • Molecular FormulaC21H18N4O4S
  • Average mass422.457 Da
  • Monoisotopic mass422.104889 Da
  • ChemSpider ID1634148

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-2-(4-Butoxyphenyl)-5-(2-nitrobenzyliden)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-on [German] [ACD/IUPAC Name]
(5Z)-2-(4-Butoxyphenyl)-5-(2-nitrobenzylidene)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one [ACD/IUPAC Name]
(5Z)-2-(4-Butoxyphényl)-5-(2-nitrobenzylidène)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one [French] [ACD/IUPAC Name]
606958-14-9 [RN]
MFCD03532919
Thiazolo[3,2-b][1,2,4]triazol-6(5H)-one, 2-(4-butoxyphenyl)-5-[(2-nitrophenyl)methylene]-, (5Z)- [ACD/Index Name]
(5Z)-2-(4-butoxyphenyl)-5-[(2-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
(5Z)-2-(4-butoxyphenyl)-5-[(2-nitrophenyl)methylidene]-5H,6H-[1,2,4]triazolo[3,2-b][1,3]thiazol-6-one
2-(4-Butoxyphenyl)-5-(2-nitrobenzylidene)thiazolo[3,2-b][1,2,4]triazol-6(5H)-one
2-(4-butoxyphenyl)-5-[(2-nitrophenyl)methylene]-1,3-thiazolidino[3,2-d]1,2,4-triazol-6-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 645.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.2±3.0 kJ/mol
Flash Point: 344.3±34.3 °C
Index of Refraction: 1.692
Molar Refractivity: 114.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.38
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2517.07
ACD/KOC (pH 5.5): 9461.43
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2517.07
ACD/KOC (pH 7.4): 9461.43
Polar Surface Area: 128 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 59.6±7.0 dyne/cm
Molar Volume: 299.4±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-013  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  0.0149
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.459E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -12.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4817
   Biowin2 (Non-Linear Model)     :   0.1967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3362  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3164
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3563
 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):  1.68E-008 Pa (1.26E-010 mm Hg)
  Log Koa (Koawin est  ): 17.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  179 
       Octanol/air (Koa) model:  1.08E+005 
   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 =  58.4513 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.196 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  7.796E+005
      Log Koc:  5.892 

 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 = 3.613 (BCF = 4098)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.445E+010  hours   (2.269E+009 days)
    Half-Life from Model Lake :  5.94E+011  hours   (2.475E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       0.00125         3.29         1000       
   Water     4.96            900          1000       
   Soil      56.9            1.8e+003     1000       
   Sediment  38.2            8.1e+003     0          
     Persistence Time: 2.86e+003 hr

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