ChemSpider 2D Image | MFCD03226063 | C17H19N3O3S

MFCD03226063

  • Molecular FormulaC17H19N3O3S
  • Average mass345.416 Da
  • Monoisotopic mass345.114716 Da
  • ChemSpider ID651757

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-[3-Methoxy-4-(3-methylbutoxy)benzyliden][1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-on [German] [ACD/IUPAC Name]
(5E)-5-[3-Methoxy-4-(3-methylbutoxy)benzylidene][1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one [ACD/IUPAC Name]
(5E)-5-[3-Méthoxy-4-(3-méthylbutoxy)benzylidène][1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one [French] [ACD/IUPAC Name]
MFCD03226063
Thiazolo[3,2-b][1,2,4]triazol-6(5H)-one, 5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylene]-, (5E)- [ACD/Index Name]
(5E)-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
(5E)-5-{[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene}-5H,6H-[1,2,4]triazolo[3,2-b][1,3]thiazol-6-one
5-(4(ISOPENTYLOXY)3-MEO-BENZYLIDENE)(1,3)THIAZOLO(3,2-B)(1,2,4)TRIAZOL-6(5H)-ONE
5-{[3-methoxy-4-(3-methylbutoxy)phenyl]methylene}-1,3-thiazolidino[3,2-d]1,2,4-triazol-6-one
5-{[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene}-5H,6H-[1,2,4]triazolo[3,2-b][1,3]thiazol-6-one

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

ZINC00187546 [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: 529.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 273.7±32.9 °C
Index of Refraction: 1.635
Molar Refractivity: 94.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 145.04
ACD/KOC (pH 5.5): 1226.91
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.04
ACD/KOC (pH 7.4): 1226.91
Polar Surface Area: 92 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 263.1±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-009  (Modified Grain method)
    Subcooled liquid VP: 2.04E-007 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):  2.529
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.331 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.72E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.751E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -9.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8469
   Biowin2 (Non-Linear Model)     :   0.9309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3196  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1634
   Biowin6 (MITI Non-Linear Model):   0.0301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3843
 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):  2.72E-005 Pa (2.04E-007 mm Hg)
  Log Koa (Koawin est  ): 13.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  10.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.799 
       Mackay model           :  0.898 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.1267 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.033 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): 0.849 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.969E+004
      Log Koc:  4.294 

 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 = 2.381 (BCF = 240.2)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  5.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.902E+008  hours   (7.926E+006 days)
    Half-Life from Model Lake : 2.075E+009  hours   (8.647E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.000275        3.1          1000       
   Water     11              900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.58            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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