ChemSpider 2D Image | (2E,3E)-2-[(4-Chlorophenyl)hydrazono]-3-hydrazono-1-(2-thienyl)-1-propanone | C13H11ClN4OS

(2E,3E)-2-[(4-Chlorophenyl)hydrazono]-3-hydrazono-1-(2-thienyl)-1-propanone

  • Molecular FormulaC13H11ClN4OS
  • Average mass306.771 Da
  • Monoisotopic mass306.034210 Da
  • ChemSpider ID7887940

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,3E)-2-[(4-Chlorophenyl)hydrazono]-3-hydrazono-1-(2-thienyl)-1-propanone [ACD/IUPAC Name]
(2E,3E)-2-[(4-Chlorophényl)hydrazono]-3-hydrazono-1-(2-thiényl)-1-propanone [French] [ACD/IUPAC Name]
(2E,3E)-2-[(4-Chlorphenyl)hydrazono]-3-hydrazono-1-(2-thienyl)-1-propanon [German] [ACD/IUPAC Name]
2-Thiophenepropanal, α-[2-(4-chlorophenyl)hydrazinylidene]-β-oxo-, α-hydrazone, (αE)- [ACD/Index Name]
(2E,3E)-2-[(4-Chlorophenyl)hydrazinylidene]-3-hydrazinylidene-1-thiophen-2-ylpropan-1-one
(2E,3E)-2-[2-(4-chlorophenyl)hydrazin-1-ylidene]-3-hydrazinylidene-1-(thiophen-2-yl)propan-1-one
2-[2-(4-chlorophenyl)hydrazono]-3-oxo-3-(2-thienyl)propanal hydrazone
338414-13-4 [RN]
MFCD00975111 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 480.3±51.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 244.3±30.4 °C
    Index of Refraction: 1.677
    Molar Refractivity: 81.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 3.00
    ACD/BCF (pH 5.5): 112.61
    ACD/KOC (pH 5.5): 1023.58
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 112.56
    ACD/KOC (pH 7.4): 1023.16
    Polar Surface Area: 108 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 57.4±7.0 dyne/cm
    Molar Volume: 216.9±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-008  (Modified Grain method)
    Subcooled liquid VP: 1.13E-006 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):  109.3
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4610.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.204E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -10.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4259
   Biowin2 (Non-Linear Model)     :   0.0215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2922  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2176  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0697
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7919
 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):  0.000151 Pa (1.13E-006 mm Hg)
  Log Koa (Koawin est  ): 12.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0199 
       Octanol/air (Koa) model:  1.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.418 
       Mackay model           :  0.614 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7084 E-12 cm3/molecule-sec
      Half-Life =     0.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.471 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.516 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5726
      Log Koc:  3.758 

 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 = 1.113 (BCF = 12.98)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  9.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.131E+009  hours   (4.711E+007 days)
    Half-Life from Model Lake : 1.233E+010  hours   (5.139E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       1.51e-005       8.94         1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


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