InChI=1/C26H27N3O4S/c1-3-5-15-33-22-9-7-6-8-19(22)17-23-25(31)29-26(34-23)27-24(30)21(28-29)16-18-10-12-20(13-11-18)32-14-4-2/h6-13,17H,3-5,14-16H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	2808568
Empirical Formula:	C₂₆H₂₇N₃O₄S
Molecular Weight:	477.5753
Nominal Mass:	477 Da
Average Mass:	477.5753 Da
Monoisotopic Mass:	477.172226 Da

Systematic Name:

2-[(2-butoxyphenyl)methylidene]-6-(4-propoxybenzyl)-7H-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7(2H)-dione

SMILES:

O=C1C(S\C2=N\C(=O)/C(=N\N12)Cc3ccc(OCCC)cc3)=Cc4ccccc4OCCCC Copy

InChI:

InChI=1/C26H27N3O4S/c1-3-5-15-33-22-9-7-6-8-19(22)17-23-25(31)29-26(34-23)27-24(30)21(28-29)16-18-10-12-20(13-11-18)32-14-4-2/h6-13,17H,3-5,14-16H2,1-2H3 Copy

InChIKey:

VOIJHQBWQNHEDD-UHFFFAOYAV

Std. InChI:

Copy

Std. InChIKey:

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Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	5.43	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.43	ACD/LogD (pH 7.4):	5.43
ACD/BCF (pH 5.5):	7921.21	ACD/BCF (pH 7.4):	7921.21
ACD/KOC (pH 5.5):	21495.4	ACD/KOC (pH 7.4):	21495.4
#H bond acceptors:	7	#H bond donors:	0
#Freely Rotating Bonds:	10	Polar Surface Area:	105.86 Å²
Index of Refraction:	1.629	Molar Refractivity:	134.16 cm³
Molar Volume:	377.1 cm³	Polarizability:	53.18 10^-24cm³
Surface Tension:	48.7 dyne/cm	Density:	1.26 g/cm³
Flash Point:	329.8 °C	Enthalpy of Vaporization:	92.11 kJ/mol
Boiling Point:	621.7 °C at 760 mmHg	Vapour Pressure:	2.22E-15 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-015  (Modified Grain method)
    Subcooled liquid VP: 1.19E-012 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):  0.003541
       log Kow used: 6.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.003795 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.325E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.38  (KowWin est)
  Log Kaw used:  -11.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9471
   Biowin2 (Non-Linear Model)     :   0.9587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2510  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0541
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1136
 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):  1.59E-010 Pa (1.19E-012 mm Hg)
  Log Koa (Koawin est  ): 18.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+004 
       Octanol/air (Koa) model:  4.95E+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 = 110.9623 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.157 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    :  1.659E+007
      Log Koc:  7.220 

 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 = 4.213 (BCF = 1.634e+004)
       log Kow used: 6.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.397E+010  hours   (1.832E+009 days)
    Half-Life from Model Lake : 4.797E+011  hours   (1.999E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.47  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       0.0255          1.97         1000       
   Water     2.78            900          1000       
   Soil      34.3            1.8e+003     1000       
   Sediment  62.9            8.1e+003     0          
     Persistence Time: 2.94e+003 hr

SimBioSys LASSO