ChemSpider 2D Image | 3-[2-(2-Benzylidenehydrazino)-1,3-thiazol-4-yl]-6-nitro-2H-chromen-2-one | C19H12N4O4S

3-[2-(2-Benzylidenehydrazino)-1,3-thiazol-4-yl]-6-nitro-2H-chromen-2-one

  • Molecular FormulaC19H12N4O4S
  • Average mass392.388 Da
  • Monoisotopic mass392.057922 Da
  • ChemSpider ID3750554

More details:

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

3-[2-(2-Benzylidenehydrazino)-1,3-thiazol-4-yl]-6-nitro-2H-chromen-2-one [ACD/IUPAC Name]
3-[2-(2-Benzylidènehydrazino)-1,3-thiazol-4-yl]-6-nitro-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-[2-(2-Benzylidenhydrazino)-1,3-thiazol-4-yl]-6-nitro-2H-chromen-2-on [German] [ACD/IUPAC Name]
320367-35-9 [RN]
Benzaldehyde, 1-[2-[4-(6-nitro-2-oxo-2H-1-benzopyran-3-yl)-2-thiazolyl]hydrazone] [ACD/Index Name]
Benzaldehyde, 2-[4-(6-nitro-2-oxo-2H-1-benzopyran-3-yl)-2-thiazolyl]hydrazone

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

Density: 1.5±0.1 g/cm3
Boiling Point: 650.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 347.3±34.3 °C
Index of Refraction: 1.732
Molar Refractivity: 104.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1478.20
ACD/KOC (pH 5.5): 6462.06
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1479.62
ACD/KOC (pH 7.4): 6468.23
Polar Surface Area: 138 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 66.3±7.0 dyne/cm
Molar Volume: 262.0±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-013  (Modified Grain method)
    Subcooled liquid VP: 2.12E-010 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):  2.105
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7141 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.66E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.805E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -14.565  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5580
   Biowin2 (Non-Linear Model)     :   0.6914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3247  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2287
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1127
 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):  2.83E-008 Pa (2.12E-010 mm Hg)
  Log Koa (Koawin est  ): 17.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  106 
       Octanol/air (Koa) model:  1.8E+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 =  39.3736 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.260 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    :  1.367E+005
      Log Koc:  5.136 

 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 = 1.842 (BCF = 69.58)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.66E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.741E+013  hours   (7.256E+011 days)
    Half-Life from Model Lake :   1.9E+014  hours   (7.915E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       3.55e-006       0.935        1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.542           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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