ChemSpider 2D Image | 2-{2-[(2E)-2-Benzylidenehydrazino]-1,3-thiazol-4-yl}-3H-benzo[f]chromen-3-one | C23H15N3O2S

2-{2-[(2E)-2-Benzylidenehydrazino]-1,3-thiazol-4-yl}-3H-benzo[f]chromen-3-one

  • Molecular FormulaC23H15N3O2S
  • Average mass397.449 Da
  • Monoisotopic mass397.088501 Da
  • ChemSpider ID7908920

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{2-[(2E)-2-Benzylidenehydrazino]-1,3-thiazol-4-yl}-3H-benzo[f]chromen-3-one [ACD/IUPAC Name]
2-{2-[(2E)-2-Benzylidènehydrazino]-1,3-thiazol-4-yl}-3H-benzo[f]chromén-3-one [French] [ACD/IUPAC Name]
2-{2-[(2E)-2-Benzylidenhydrazino]-1,3-thiazol-4-yl}-3H-benzo[f]chromen-3-on [German] [ACD/IUPAC Name]
Benzaldehyde, 1-[2-[4-(3-oxo-3H-naphtho[2,1-b]pyran-2-yl)-2-thiazolyl]hydrazone] [ACD/Index Name]
2-[2-[(2E)-2-benzylidenehydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one
2-{2-[(2E)-2-benzylidenehydrazinyl]-1,3-thiazol-4-yl}-3H-benzo[f]chromen-3-one
320367-36-0 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 657.8±57.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.8±3.0 kJ/mol
    Flash Point: 351.6±32.1 °C
    Index of Refraction: 1.716
    Molar Refractivity: 115.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.71
    ACD/LogD (pH 5.5): 5.42
    ACD/BCF (pH 5.5): 7767.48
    ACD/KOC (pH 5.5): 21188.11
    ACD/LogD (pH 7.4): 5.42
    ACD/BCF (pH 7.4): 7777.29
    ACD/KOC (pH 7.4): 21214.86
    Polar Surface Area: 92 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 56.5±7.0 dyne/cm
    Molar Volume: 292.5±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-013  (Modified Grain method)
    Subcooled liquid VP: 8.53E-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):  0.3327
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.076485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.804E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -13.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8606
   Biowin2 (Non-Linear Model)     :   0.9624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4831  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5082  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0315
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0405
 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):  1.14E-008 Pa (8.53E-011 mm Hg)
  Log Koa (Koawin est  ): 17.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  264 
       Octanol/air (Koa) model:  1.66E+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 =  56.8121 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.259 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 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    :  1.344E+006
      Log Koc:  6.128 

 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 = 2.888 (BCF = 773.3)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.074E+011  hours   (2.948E+010 days)
    Half-Life from Model Lake : 7.717E+012  hours   (3.215E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.000201        0.879        1000       
   Water     9.56            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  10.3            8.1e+003     0          
     Persistence Time: 2.04e+003 hr

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