ChemSpider 2D Image | (6Z)-6-{3-Ethoxy-4-[2-(3-methylphenoxy)ethoxy]benzylidene}-5-imino-2-isopropyl-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | C26H28N4O4S

(6Z)-6-{3-Ethoxy-4-[2-(3-methylphenoxy)ethoxy]benzylidene}-5-imino-2-isopropyl-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

  • Molecular FormulaC26H28N4O4S
  • Average mass492.590 Da
  • Monoisotopic mass492.183136 Da
  • ChemSpider ID18343109
  • Double-bond stereo - Double-bond stereo


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

(6Z)-6-{3-Ethoxy-4-[2-(3-methylphenoxy)ethoxy]benzyliden}-5-imino-2-isopropyl-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-on [German] [ACD/IUPAC Name]
(6Z)-6-{3-Ethoxy-4-[2-(3-methylphenoxy)ethoxy]benzylidene}-5-imino-2-isopropyl-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one [ACD/IUPAC Name]
(6Z)-6-{3-Éthoxy-4-[2-(3-méthylphénoxy)éthoxy]benzylidène}-5-imino-2-isopropyl-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one [French] [ACD/IUPAC Name]
7H-1,3,4-Thiadiazolo[3,2-a]pyrimidin-7-one, 6-[[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylene]-5,6-dihydro-5-imino-2-(1-methylethyl)-, (6Z)- [ACD/Index Name]
(6Z)-6-[[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
(6Z)-6-{3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]benzylidene}-5-imino-2-(propan-2-yl)-5,6-dihydro-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
381172-02-7 [RN]
6-[3-Ethoxy-4-(2-m-tolyloxy-ethoxy)-benzylidene]-5-imino-2-isopropyl-5,6-dihydro-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
AC1NXRMY
AKOS001660539
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-299/15048349 [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: 632.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 336.2±34.3 °C
    Index of Refraction: 1.633
    Molar Refractivity: 136.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1181.91
    ACD/KOC (pH 5.5): 5507.51
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1181.91
    ACD/KOC (pH 7.4): 5507.51
    Polar Surface Area: 122 Å2
    Polarizability: 54.0±0.5 10-24cm3
    Surface Tension: 47.7±7.0 dyne/cm
    Molar Volume: 381.4±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) =  3.49
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  651.17  (Adapted Stein & Brown method)
        Melting Pt (deg C):  283.22  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.62E-015  (Modified Grain method)
        Subcooled liquid VP: 3.33E-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):  0.8294
           log Kow used: 3.49 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.00018672 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.90E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.610E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.49  (KowWin est)
      Log Kaw used:  -16.797  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  20.287
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9634
       Biowin2 (Non-Linear Model)     :   0.9656
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8614  (months      )
       Biowin4 (Primary Survey Model) :   3.2999  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0363
       Biowin6 (MITI Non-Linear Model):   0.0050
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0698
     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):  4.44E-010 Pa (3.33E-012 mm Hg)
      Log Koa (Koawin est  ): 20.287
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.76E+003 
           Octanol/air (Koa) model:  4.75E+007 
       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 = 128.7872 E-12 cm3/molecule-sec
          Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.997 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    :  1.118E+008
          Log Koc:  8.048 
    
     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 = 1.990 (BCF = 97.76)
           log Kow used: 3.49 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.9E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.332E+015  hours   (1.388E+014 days)
        Half-Life from Model Lake : 3.635E+016  hours   (1.515E+015 days)
    
     Removal In Wastewater Treatment:
        Total removal:              12.81  percent
        Total biodegradation:        0.18  percent
        Total sludge adsorption:    12.62  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       1.02e-006       1.73         1000       
       Water     9.22            1.44e+003    1000       
       Soil      90              2.88e+003    1000       
       Sediment  0.774           1.3e+004     0          
         Persistence Time: 2.83e+003 hr
    
    
    
    
                        

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