ChemSpider 2D Image | MFCD03662840 | C21H17N3O3S

MFCD03662840

  • Molecular FormulaC21H17N3O3S
  • Average mass391.443 Da
  • Monoisotopic mass391.099060 Da
  • ChemSpider ID1504355

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-6-Phenyl-2-(2-propoxybenzyliden)-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-3,7(2H)-dion [German] [ACD/IUPAC Name]
(2Z)-6-Phenyl-2-(2-propoxybenzylidene)-7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7(2H)-dione [ACD/IUPAC Name]
(2Z)-6-Phényl-2-(2-propoxybenzylidène)-7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7(2H)-dione [French] [ACD/IUPAC Name]
609794-93-6 [RN]
7H-Thiazolo[3,2-b][1,2,4]triazine-3,7(2H)-dione, 6-phenyl-2-[(2-propoxyphenyl)methylene]-, (2Z)- [ACD/Index Name]
MFCD03662840
(2Z)-6-phenyl-2-[(2-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
(2Z)-6-phenyl-2-[(2-propoxyphenyl)methylidene]-2H,3H,7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
6-Phenyl-2-(2-propoxybenzylidene)-2H-thiazolo[3,2-b][1,2,4]triazine-3,7-dione
6-phenyl-2-[(2-propoxyphenyl)methylene]-1,3-thiazolidino[3,2-b]1,2,4-triazine-3,7-dione

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

ZINC02363876 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 546.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.6±3.0 kJ/mol
    Flash Point: 284.5±32.9 °C
    Index of Refraction: 1.679
    Molar Refractivity: 109.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 198.01
    ACD/KOC (pH 5.5): 1533.10
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 198.01
    ACD/KOC (pH 7.4): 1533.10
    Polar Surface Area: 97 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 54.6±7.0 dyne/cm
    Molar Volume: 291.4±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-013  (Modified Grain method)
    Subcooled liquid VP: 8.31E-011 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):  0.6863
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.92962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.756E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -11.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8212
   Biowin2 (Non-Linear Model)     :   0.8172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2980  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3650  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0778
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2723
 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):  1.11E-008 Pa (8.31E-011 mm Hg)
  Log Koa (Koawin est  ): 15.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  271 
       Octanol/air (Koa) model:  832 
   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 =  73.0720 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.757 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    :  2.056E+006
      Log Koc:  6.313 

 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 = 2.638 (BCF = 434.8)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.332E+009  hours   (3.055E+008 days)
    Half-Life from Model Lake : 7.998E+010  hours   (3.333E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.0171          2.77         1000       
   Water     11.2            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  5.85            8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement