ChemSpider 2D Image | 2-Azepan-1-yl-5-(4-propoxy-benzylidene)-thiazol-4-one | C19H24N2O2S

2-Azepan-1-yl-5-(4-propoxy-benzylidene)-thiazol-4-one

  • Molecular FormulaC19H24N2O2S
  • Average mass344.471 Da
  • Monoisotopic mass344.155853 Da
  • ChemSpider ID1374535

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-2-(1-Azepanyl)-5-(4-propoxybenzyliden)-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
(5Z)-2-(1-Azepanyl)-5-(4-propoxybenzylidene)-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5Z)-2-(1-Azépanyl)-5-(4-propoxybenzylidène)-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
(5Z)-2-(Azepan-1-yl)-5-(4-propoxybenzylidene)-1,3-thiazol-4(5H)-one
2-Azepan-1-yl-5-(4-propoxy-benzylidene)-thiazol-4-one
4(5H)-Thiazolone, 2-(hexahydro-1H-azepin-1-yl)-5-[(4-propoxyphenyl)methylene]-, (5Z)- [ACD/Index Name]
(5Z)-2-(AZEPAN-1-YL)-5-[(4-PROPOXYPHENYL)METHYLIDENE]-1,3-THIAZOL-4-ONE
332109-29-2 [RN]
HBCNJRMMCMPHMP-VKAVYKQESA-N

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

AG-690/40719566 [DBID]
BAS 01126863 [DBID]
ZINC02072236 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 500.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 256.7±32.9 °C
    Index of Refraction: 1.612
    Molar Refractivity: 99.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 379.18
    ACD/KOC (pH 5.5): 2439.92
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 379.68
    ACD/KOC (pH 7.4): 2443.14
    Polar Surface Area: 67 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 46.0±7.0 dyne/cm
    Molar Volume: 285.8±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.52E-010  (Modified Grain method)
    Subcooled liquid VP: 6.21E-008 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):  0.8895
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.126 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.832E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -11.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7155
   Biowin2 (Non-Linear Model)     :   0.5904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3798  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1392
   Biowin6 (MITI Non-Linear Model):   0.0359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1888
 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):  8.28E-006 Pa (6.21E-008 mm Hg)
  Log Koa (Koawin est  ): 15.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.362 
       Octanol/air (Koa) model:  1.47E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.7965 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.824 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): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.241E+005
      Log Koc:  5.860 

 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 = 2.795 (BCF = 623.7)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.653E+009  hours   (3.189E+008 days)
    Half-Life from Model Lake : 8.348E+010  hours   (3.478E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       1.97e-005       1.46         1000       
   Water     9.9             900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  8.13            8.1e+003     0          
     Persistence Time: 2e+003 hr

    Click to predict properties on the Chemicalize site


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