ChemSpider 2D Image | MFCD01650868 | C20H15N3O4S

MFCD01650868

  • Molecular FormulaC20H15N3O4S
  • Average mass393.416 Da
  • Monoisotopic mass393.078339 Da
  • ChemSpider ID4868268

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(2,3-Dimethoxybenzyliden)-6-phenyl-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-3,7(2H)-dion [German] [ACD/IUPAC Name]
(2E)-2-(2,3-Dimethoxybenzylidene)-6-phenyl-7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7(2H)-dione [ACD/IUPAC Name]
(2E)-2-(2,3-Diméthoxybenzylidène)-6-phényl-7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7(2H)-dione [French] [ACD/IUPAC Name]
463366-94-1 [RN]
7H-Thiazolo[3,2-b][1,2,4]triazine-3,7(2H)-dione, 2-[(2,3-dimethoxyphenyl)methylene]-6-phenyl-, (2E)- [ACD/Index Name]
MFCD01650868
(2E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
(2E)-2-[(2,3-dimethoxyphenyl)methylidene]-6-phenyl-2H,3H,7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
2-(2,3-Dimethoxybenzylidene)-6-phenyl-2H-thiazolo[3,2-b][1,2,4]triazine-3,7-dione
2-[(2,3-dimethoxyphenyl)methylene]-6-phenyl-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: 548.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 285.6±32.9 °C
Index of Refraction: 1.683
Molar Refractivity: 106.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.60
ACD/KOC (pH 5.5): 430.68
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.60
ACD/KOC (pH 7.4): 430.68
Polar Surface Area: 106 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 55.1±7.0 dyne/cm
Molar Volume: 280.9±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-013  (Modified Grain method)
    Subcooled liquid VP: 8.09E-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):  10.85
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2136 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.083E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -12.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9522
   Biowin2 (Non-Linear Model)     :   0.9763
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2355  (months      )
   Biowin4 (Primary Survey Model) :   3.4393  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0049
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4142
 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):  1.08E-008 Pa (8.09E-011 mm Hg)
  Log Koa (Koawin est  ): 15.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  278 
       Octanol/air (Koa) model:  940 
   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 =  61.5580 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.085 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    :  4.391E+005
      Log Koc:  5.643 

 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 = 1.546 (BCF = 35.18)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.187E+011  hours   (9.112E+009 days)
    Half-Life from Model Lake : 2.386E+012  hours   (9.941E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.000528        3.16         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.232           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

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