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Search term: MF = 'C_{23}H_{18}FN_{3}O_{4}S'
ChemSpider 2D Image | (2E)-2-[4-(Allyloxy)-3-methoxybenzylidene]-6-(4-fluorobenzyl)-7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7(2H)-dione | C23H18FN3O4S

(2E)-2-[4-(Allyloxy)-3-methoxybenzylidene]-6-(4-fluorobenzyl)-7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7(2H)-dione

  • Molecular FormulaC23H18FN3O4S
  • Average mass451.470 Da
  • Monoisotopic mass451.100189 Da
  • ChemSpider ID4831770

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[4-(Allyloxy)-3-methoxybenzyliden]-6-(4-fluorbenzyl)-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-3,7(2H)-dion [German] [ACD/IUPAC Name]
(2E)-2-[4-(Allyloxy)-3-methoxybenzylidene]-6-(4-fluorobenzyl)-7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7(2H)-dione [ACD/IUPAC Name]
(2E)-2-[4-(Allyloxy)-3-méthoxybenzylidène]-6-(4-fluorobenzyl)-7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7(2H)-dione [French] [ACD/IUPAC Name]
7H-Thiazolo[3,2-b][1,2,4]triazine-3,7(2H)-dione, 6-[(4-fluorophenyl)methyl]-2-[[3-methoxy-4-(2-propen-1-yloxy)phenyl]methylene]-, (2E)- [ACD/Index Name]
(2E)-6-(4-fluorobenzyl)-2-[3-methoxy-4-(prop-2-en-1-yloxy)benzylidene]-7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7(2H)-dione
(2E)-6-[(4-fluorophenyl)methyl]-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
(2E)-6-[(4-fluorophenyl)methyl]-2-{[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]methylidene}-2H,3H,7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
6-[(4-fluorophenyl)methyl]-2-[(3-methoxy-4-prop-2-enyloxyphenyl)methylene]-1,3-thiazolidino[3,2-b]1,2,4-triazine-3,7-dione

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

Density: 1.4±0.1 g/cm3
Boiling Point: 606.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 320.8±34.3 °C
Index of Refraction: 1.644
Molar Refractivity: 120.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 127.83
ACD/KOC (pH 5.5): 1120.84
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 127.83
ACD/KOC (pH 7.4): 1120.84
Polar Surface Area: 106 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 331.9±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-014  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  0.2289
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13165 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.891E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -12.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0411
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6034  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1467
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0546
 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):  1.64E-009 Pa (1.23E-011 mm Hg)
  Log Koa (Koawin est  ): 16.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E+003 
       Octanol/air (Koa) model:  1.57E+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 =  95.0482 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.350 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 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    :  4.282E+006
      Log Koc:  6.632 

 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 = 2.730 (BCF = 537.1)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.152E+011  hours   (4.8E+009 days)
    Half-Life from Model Lake : 1.257E+012  hours   (5.236E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.00211         2.04         1000       
   Water     3.86            4.32e+003    1000       
   Soil      90.9            8.64e+003    1000       
   Sediment  5.21            3.89e+004    0          
     Persistence Time: 7.87e+003 hr

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